15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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

C35H39ClF2N6O5 — CID 170313517

About 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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

15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 170313517) has the molecular formula C35H39ClF2N6O5 and a molecular weight of 697.18 g/mol. Its IUPAC name is 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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: 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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: 170313517
• Molecular Formula: C35H39ClF2N6O5
• Molecular Weight: 697.18 g/mol
• Exact Mass: 696.26
• IUPAC Name: 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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=C3C(C)(C(C)C)NC=C2)[C@@H](C)C1
• InChI: InChI=1S/C35H39ClF2N6O5/c1-7-26(45)42-13-14-43(19(5)16-42)32-21-15-23(37)29-27-24(10-9-22(36)28(27)38)49-17-25(48-8-2)30(46)20-11-12-39-35(6,18(3)4)31(20)44(33(21)40-29)34(47)41-32/h7,9-12,15,18-19,25,30,39,46H,1,8,13-14,16-17H2,2-6H3/t19-,25?,30?,35?/m0/s1
• InChIKey: KJNPCXQFEXMURD-KPVDBQPCSA-N
• XLogP: 4.51
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.18
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 170313517) is 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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=C3C(C)(C(C)C)NC=C2)[C@@H](C)C1.

What is the InChIKey of 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 KJNPCXQFEXMURD-KPVDBQPCSA-N. The full InChI is InChI=1S/C35H39ClF2N6O5/c1-7-26(45)42-13-14-43(19(5)16-42)32-21-15-23(37)29-27-24(10-9-22(36)28(27)38)49-17-25(48-8-2)30(46)20-11-12-39-35(6,18(3)4)31(20)44(33(21)40-29)34(47)41-32/h7,9-12,15,18-19,25,30,39,46H,1,8,13-14,16-17H2,2-6H3/t19-,25?,30?,35?/m0/s1.

What are the key properties of 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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?

15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 697.18 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-9-ethoxy-16,19-difluoro-8-hydroxy-3-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-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 170313517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).