(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C26H22ClFN4O5 — CID 164596972

IUPAC(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6ccc(O)cc6)c(Cl)cc35)O[C@H](CO)CN4C(=O)[C@H]2C1
InChIInChI=1S/C26H22ClFN4O5/c1-2-19(35)30-7-8-31-18(11-30)26(36)32-10-15(12-33)37-25-24(32)23(31)16-9-17(27)20(21(28)22(16)29-25)13-3-5-14(34)6-4-13/h2-6,9,15,18,33-34H,1,7-8,10-12H2/t15-,18+/m0/s1
InChIKeyKIJVUYPJYKRRPE-MAUKXSAKSA-N
MW524.94 g/mol
LogP2.70
Rot. Bonds3

About (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 164596972) has the molecular formula C26H22ClFN4O5 and a molecular weight of 524.94 g/mol. Its IUPAC name is (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

Compound Name(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
PubChem CID164596972
Molecular FormulaC26H22ClFN4O5
Molecular Weight524.94 g/mol
Exact Mass524.13
IUPAC Name(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESC=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6ccc(O)cc6)c(Cl)cc35)O[C@H](CO)CN4C(=O)[C@H]2C1
InChIInChI=1S/C26H22ClFN4O5/c1-2-19(35)30-7-8-31-18(11-30)26(36)32-10-15(12-33)37-25-24(32)23(31)16-9-17(27)20(21(28)22(16)29-25)13-3-5-14(34)6-4-13/h2-6,9,15,18,33-34H,1,7-8,10-12H2/t15-,18+/m0/s1
InChIKeyKIJVUYPJYKRRPE-MAUKXSAKSA-N
XLogP2.70
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.94
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one with MolForge

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Related Compounds

(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-5-prop-2-enoyl-17-quinolin-3-yl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596915
(4R,7R,11R)-18-chloro-16-fluoro-4-methyl-17-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-11-(pyrrolidin-1-ylmethyl)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 175772042
tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 175939423
(E)-3-[2-[(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-8-(oxomethylidene)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-17-yl]-3-hydroxyphenyl]prop-2-enenitrile
CID 176530376
(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 175772154
(4R,7R,11R)-17-(2-amino-5,7-difluoro-1,3-benzothiazol-4-yl)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596945
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 160605023
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409965
1-[4-[5-chloro-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137297894
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid
CID 175772016

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The IUPAC name of (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 164596972) is (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.
What is the SMILES notation for (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The canonical SMILES for (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is C=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6ccc(O)cc6)c(Cl)cc35)O[C@H](CO)CN4C(=O)[C@H]2C1.
What is the InChIKey of (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The InChIKey is KIJVUYPJYKRRPE-MAUKXSAKSA-N. The full InChI is InChI=1S/C26H22ClFN4O5/c1-2-19(35)30-7-8-31-18(11-30)26(36)32-10-15(12-33)37-25-24(32)23(31)16-9-17(27)20(21(28)22(16)29-25)13-3-5-14(34)6-4-13/h2-6,9,15,18,33-34H,1,7-8,10-12H2/t15-,18+/m0/s1.
What are the key properties of (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 524.94 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 164596972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).