15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one

C34H35ClF2N6O5 — CID 167137016

About 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one

15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 167137016) has the molecular formula C34H35ClF2N6O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 167137016
• Molecular Formula: C34H35ClF2N6O5
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.23
• IUPAC Name: 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(Cl)c2F)OCC(O)C(OCC)c2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C34H35ClF2N6O5/c1-6-25(45)41-12-13-42(18(5)15-41)32-20-14-22(36)29-26-24(9-8-21(35)27(26)37)48-16-23(44)31(47-7-2)19-10-11-38-28(17(3)4)30(19)43(33(20)39-29)34(46)40-32/h6,8-11,14,17-18,23,31,44H,1,7,12-13,15-16H2,2-5H3/t18-,23?,31?/m0/s1
• InChIKey: HAYITRMNVQOONH-WRBDDEOESA-N
• XLogP: 4.95
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	4.95
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 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one (CID 167137016) is 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(Cl)c2F)OCC(O)C(OCC)c2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is HAYITRMNVQOONH-WRBDDEOESA-N. The full InChI is InChI=1S/C34H35ClF2N6O5/c1-6-25(45)41-12-13-42(18(5)15-41)32-20-14-22(36)29-26-24(9-8-21(35)27(26)37)48-16-23(44)31(47-7-2)19-10-11-38-28(17(3)4)30(19)43(33(20)39-29)34(46)40-32/h6,8-11,14,17-18,23,31,44H,1,7,12-13,15-16H2,2-5H3/t18-,23?,31?/m0/s1.

What are the key properties of 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 681.14 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-8-ethoxy-16,19-difluoro-9-hydroxy-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),3,5,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 167137016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).