(3R)-15-chloro-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

C36H41ClF2N6O5 — CID 167137022

About (3R)-15-chloro-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)-15-chloro-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 167137022) has the molecular formula C36H41ClF2N6O5 and a molecular weight of 711.21 g/mol. Its IUPAC name is (3R)-15-chloro-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)-15-chloro-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: 167137022
• Molecular Formula: C36H41ClF2N6O5
• Molecular Weight: 711.21 g/mol
• Exact Mass: 710.28
• IUPAC Name: (3R)-15-chloro-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(ccc(Cl)c2F)OCC(OCC)C(O)C2=C3[C@@H](C)N(CC(C)C)C=C2)[C@@H](C)C1
• InChI: InChI=1S/C36H41ClF2N6O5/c1-7-28(46)43-13-14-44(20(5)17-43)34-23-15-25(38)31-29-26(10-9-24(37)30(29)39)50-18-27(49-8-2)33(47)22-11-12-42(16-19(3)4)21(6)32(22)45(35(23)40-31)36(48)41-34/h7,9-12,15,19-21,27,33,47H,1,8,13-14,16-18H2,2-6H3/t20-,21+,27?,33?/m0/s1
• InChIKey: ZNGPNYIXPXSGAV-PHYGNPHHSA-N
• XLogP: 4.86
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.21
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-15-chloro-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)-15-chloro-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 167137022) is (3R)-15-chloro-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)-15-chloro-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)-15-chloro-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(ccc(Cl)c2F)OCC(OCC)C(O)C2=C3[C@@H](C)N(CC(C)C)C=C2)[C@@H](C)C1.

What is the InChIKey of (3R)-15-chloro-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 ZNGPNYIXPXSGAV-PHYGNPHHSA-N. The full InChI is InChI=1S/C36H41ClF2N6O5/c1-7-28(46)43-13-14-44(20(5)17-43)34-23-15-25(38)31-29-26(10-9-24(37)30(29)39)50-18-27(49-8-2)33(47)22-11-12-42(16-19(3)4)21(6)32(22)45(35(23)40-31)36(48)41-34/h7,9-12,15,19-21,27,33,47H,1,8,13-14,16-18H2,2-6H3/t20-,21+,27?,33?/m0/s1.

What are the key properties of (3R)-15-chloro-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)-15-chloro-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 711.21 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-15-chloro-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 167137022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).