(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one

C27H27ClFN5O3 — CID 135176043

IUPAC(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OC2(C)CCCC[C@@H]32)CC1
InChIInChI=1S/C27H27ClFN5O3/c1-3-21(35)32-11-13-33(14-12-32)24-16-15-17(28)23-22-18(29)7-6-8-19(22)37-27(2)10-5-4-9-20(27)34(25(16)30-23)26(36)31-24/h3,6-8,15,20H,1,4-5,9-14H2,2H3/t20-,27?/m1/s1
InChIKeyGPJIKTXMDDRTRU-ACVCQEAVSA-N
MW524.00 g/mol
LogP4.35
Rot. Bonds2

About (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one

(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one (PubChem CID 135176043) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one.

Molecular Properties

Compound Name(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one
PubChem CID135176043
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OC2(C)CCCC[C@@H]32)CC1
InChIInChI=1S/C27H27ClFN5O3/c1-3-21(35)32-11-13-33(14-12-32)24-16-15-17(28)23-22-18(29)7-6-8-19(22)37-27(2)10-5-4-9-20(27)34(25(16)30-23)26(36)31-24/h3,6-8,15,20H,1,4-5,9-14H2,2H3/t20-,27?/m1/s1
InChIKeyGPJIKTXMDDRTRU-ACVCQEAVSA-N
XLogP4.35
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one?
The IUPAC name of (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one (CID 135176043) is (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one.
What is the SMILES notation for (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one?
The canonical SMILES for (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OC2(C)CCCC[C@@H]32)CC1.
What is the InChIKey of (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one?
The InChIKey is GPJIKTXMDDRTRU-ACVCQEAVSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-3-21(35)32-11-13-33(14-12-32)24-16-15-17(28)23-22-18(29)7-6-8-19(22)37-27(2)10-5-4-9-20(27)34(25(16)30-23)26(36)31-24/h3,6-8,15,20H,1,4-5,9-14H2,2H3/t20-,27?/m1/s1.
What are the key properties of (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one?
(2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one has a molecular weight of 524.00 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-16-chloro-13-fluoro-7-methyl-19-(4-prop-2-enoylpiperazin-1-yl)-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-9(14),10,12,15,17,19,22-heptaen-21-one is sourced from PubChem (CID 135176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).