19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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

C32H31ClF2N6O4 — CID 164615795

About 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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

19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 164615795) has the molecular formula C32H31ClF2N6O4 and a molecular weight of 641.11 g/mol. Its IUPAC name is 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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: 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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: 164615795
• Molecular Formula: C32H31ClF2N6O4
• Molecular Weight: 641.11 g/mol
• Exact Mass: 640.23
• IUPAC Name: 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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: [2H]C1([2H])Oc2ccc(F)c(F)c2-c2nc3c(cc2Cl)c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)nc(=O)n3-c2c(ccnc2C(C)C)OC1([2H])[2H]
• InChI: InChI=1S/C32H31ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)28-25-22(8-7-21(34)26(25)35)44-11-12-45-23-9-10-36-27(16(2)3)29(23)41(31(19)37-28)32(43)38-30/h6-10,13,16-18H,1,11-12,14-15H2,2-5H3/t17-,18+/m1/s1/i11D2,12D2
• InChIKey: WXFHOTORNKCYPL-ZUYBJZCRSA-N
• XLogP: 5.28
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.11
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 164615795) is 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 [2H]C1([2H])Oc2ccc(F)c(F)c2-c2nc3c(cc2Cl)c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)nc(=O)n3-c2c(ccnc2C(C)C)OC1([2H])[2H].

What is the InChIKey of 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 WXFHOTORNKCYPL-ZUYBJZCRSA-N. The full InChI is InChI=1S/C32H31ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)28-25-22(8-7-21(34)26(25)35)44-11-12-45-23-9-10-36-27(16(2)3)29(23)41(31(19)37-28)32(43)38-30/h6-10,13,16-18H,1,11-12,14-15H2,2-5H3/t17-,18+/m1/s1/i11D2,12D2.

What are the key properties of 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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?

19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 641.11 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-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 164615795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).