(3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one

C72H98F4N12O10 — CID 174019141

About (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one

(3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one (PubChem CID 174019141) has the molecular formula C72H98F4N12O10 and a molecular weight of 1367.64 g/mol. Its IUPAC name is (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one.

Molecular Properties

• Compound Name: (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one
• PubChem CID: 174019141
• Molecular Formula: C72H98F4N12O10
• Molecular Weight: 1367.64 g/mol
• Exact Mass: 1366.75
• IUPAC Name: (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(CC(C)C4NCCC5C(OCC6CC6)C(O)COC6CCCC(F)C6C6NC7C(CC6F)C(N6CCN(C(=O)C=C)C[C@@H]6C)NC(=O)N7C54)cc2OCC(OCC)C(O)C2=C3[C@@H](C)N(CC(C)C)C=C2)[C@@H](C)C1
• InChI: InChI=1S/C72H98F4N12O10/c1-10-56(90)83-22-24-85(39(7)32-83)67-46-29-51(76)62-59-49(74)27-43(28-54(59)97-36-55(95-12-3)65(92)44-19-21-82(31-37(4)5)41(9)63(44)87(69(46)79-62)71(93)80-67)26-38(6)60-64-45(18-20-77-60)66(98-34-42-16-17-42)52(89)35-96-53-15-13-14-48(73)58(53)61-50(75)30-47-68(81-72(94)88(64)70(47)78-61)86-25-23-84(33-40(86)8)57(91)11-2/h10-11,19,21,27-29,37-42,45,47-48,50,52-53,55,58,60-61,64-66,68,70,77-78,89,92H,1-2,12-18,20,22-26,30-36H2,3-9H3,(H,81,94)/t38?,39-,40-,41+,45?,47?,48?,50?,52?,53?,55?,58?,60?,61?,64?,65?,66?,68?,70?/m0/s1
• InChIKey: ITAOSDPUDVZFMU-BNMHSRAYSA-N
• XLogP: 6.13
• TPSA: 231.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The IUPAC name of (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one (CID 174019141) is (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one.

What is the SMILES notation for (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The canonical SMILES for (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(CC(C)C4NCCC5C(OCC6CC6)C(O)COC6CCCC(F)C6C6NC7C(CC6F)C(N6CCN(C(=O)C=C)C[C@@H]6C)NC(=O)N7C54)cc2OCC(OCC)C(O)C2=C3[C@@H](C)N(CC(C)C)C=C2)[C@@H](C)C1.

What is the InChIKey of (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

The InChIKey is ITAOSDPUDVZFMU-BNMHSRAYSA-N. The full InChI is InChI=1S/C72H98F4N12O10/c1-10-56(90)83-22-24-85(39(7)32-83)67-46-29-51(76)62-59-49(74)27-43(28-54(59)97-36-55(95-12-3)65(92)44-19-21-82(31-37(4)5)41(9)63(44)87(69(46)79-62)71(93)80-67)26-38(6)60-64-45(18-20-77-60)66(98-34-42-16-17-42)52(89)35-96-53-15-13-14-48(73)58(53)61-50(75)30-47-68(81-72(94)88(64)70(47)78-61)86-25-23-84(33-40(86)8)57(91)11-2/h10-11,19,21,27-29,37-42,45,47-48,50,52-53,55,58,60-61,64-66,68,70,77-78,89,92H,1-2,12-18,20,22-26,30-36H2,3-9H3,(H,81,94)/t38?,39-,40-,41+,45?,47?,48?,50?,52?,53?,55?,58?,60?,61?,64?,65?,66?,68?,70?/m0/s1.

What are the key properties of (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one?

(3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one has a molecular weight of 1367.64 g/mol, XLogP of 6.13, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-14-[2-[8-(cyclopropylmethoxy)-16,19-difluoro-9-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-24-oxo-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-3-yl]propyl]-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(2-methylpropyl)-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),5,12(17),13,15,18,20,22,25-nonaen-24-one is sourced from PubChem (CID 174019141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).