15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one

C32H51ClF2N6O5 — CID 174019115

IUPAC15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(CCC(Cl)C2F)OCC(O)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51ClF2N6O5/c1-5-23(43)39-10-11-40(16(4)13-39)30-18-12-20(34)27-24-22(7-6-19(33)25(24)35)46-14-21(42)29(44)17-8-9-36-26(15(2)3)28(17)41(31(18)37-27)32(45)38-30/h5,15-22,24-31,36-37,42,44H,1,6-14H2,2-4H3,(H,38,45)/t16-,17?,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyQRBVTVOJNDXHKN-KMIFCTSESA-N
MW673.25 g/mol
LogP1.18
Rot. Bonds3

About 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one

15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one (PubChem CID 174019115) has the molecular formula C32H51ClF2N6O5 and a molecular weight of 673.25 g/mol. Its IUPAC name is 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one.

Molecular Properties

Compound Name15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one
PubChem CID174019115
Molecular FormulaC32H51ClF2N6O5
Molecular Weight673.25 g/mol
Exact Mass672.36
IUPAC Name15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(CCC(Cl)C2F)OCC(O)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51ClF2N6O5/c1-5-23(43)39-10-11-40(16(4)13-39)30-18-12-20(34)27-24-22(7-6-19(33)25(24)35)46-14-21(42)29(44)17-8-9-36-26(15(2)3)28(17)41(31(18)37-27)32(45)38-30/h5,15-22,24-31,36-37,42,44H,1,6-14H2,2-4H3,(H,38,45)/t16-,17?,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyQRBVTVOJNDXHKN-KMIFCTSESA-N
XLogP1.18
TPSA129.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.25
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one?
The IUPAC name of 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one (CID 174019115) is 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one.
What is the SMILES notation for 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one?
The canonical SMILES for 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(CCC(Cl)C2F)OCC(O)C(O)C2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one?
The InChIKey is QRBVTVOJNDXHKN-KMIFCTSESA-N. The full InChI is InChI=1S/C32H51ClF2N6O5/c1-5-23(43)39-10-11-40(16(4)13-39)30-18-12-20(34)27-24-22(7-6-19(33)25(24)35)46-14-21(42)29(44)17-8-9-36-26(15(2)3)28(17)41(31(18)37-27)32(45)38-30/h5,15-22,24-31,36-37,42,44H,1,6-14H2,2-4H3,(H,38,45)/t16-,17?,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one?
15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one has a molecular weight of 673.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-16,19-difluoro-8,9-dihydroxy-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]hexacosan-24-one is sourced from PubChem (CID 174019115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).