(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

C33H33ClFN7O3 — CID 175772042

IUPAC(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
SMILESC=CC(=O)N1C[C@@H]2C(=O)N3C[C@@H](CN4CCCC4)Oc4nc5c(F)c(-c6c(C)ccc7[nH]ncc67)c(Cl)cc5c(c43)N2C[C@H]1C
InChIInChI=1S/C33H33ClFN7O3/c1-4-25(43)40-16-24-33(44)42-15-19(14-39-9-5-6-10-39)45-32-31(42)30(41(24)13-18(40)3)20-11-22(34)27(28(35)29(20)37-32)26-17(2)7-8-23-21(26)12-36-38-23/h4,7-8,11-12,18-19,24H,1,5-6,9-10,13-16H2,2-3H3,(H,36,38)/t18-,19-,24-/m1/s1
InChIKeyJPRHBYQQFPRXMR-KHCICDEESA-N
MW630.12 g/mol
LogP4.67
Rot. Bonds4

About (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

(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 (PubChem CID 175772042) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175772042
Molecular FormulaC33H33ClFN7O3
Molecular Weight630.12 g/mol
Exact Mass629.23
IUPAC Name(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
SMILESC=CC(=O)N1C[C@@H]2C(=O)N3C[C@@H](CN4CCCC4)Oc4nc5c(F)c(-c6c(C)ccc7[nH]ncc67)c(Cl)cc5c(c43)N2C[C@H]1C
InChIInChI=1S/C33H33ClFN7O3/c1-4-25(43)40-16-24-33(44)42-15-19(14-39-9-5-6-10-39)45-32-31(42)30(41(24)13-18(40)3)20-11-22(34)27(28(35)29(20)37-32)26-17(2)7-8-23-21(26)12-36-38-23/h4,7-8,11-12,18-19,24H,1,5-6,9-10,13-16H2,2-3H3,(H,36,38)/t18-,19-,24-/m1/s1
InChIKeyJPRHBYQQFPRXMR-KHCICDEESA-N
XLogP4.67
TPSA97.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.12
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

tert-butyl (4R,7R,11R)-18-chloro-16-fluoro-8-(3H-furan-2-ylidene)-4-methyl-17-(5-methyl-1H-indazol-4-yl)-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-pentaene-5-carboxylate
CID 175771985
(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
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130209298
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 158750784
(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
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
(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
16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 166056179
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 163867762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1C[C@@H]2C(=O)N3C[C@@H](CN4CCCC4)Oc4nc5c(F)c(-c6c(C)ccc7[nH]ncc67)c(Cl)cc5c(c43)N2C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is JPRHBYQQFPRXMR-KHCICDEESA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-4-25(43)40-16-24-33(44)42-15-19(14-39-9-5-6-10-39)45-32-31(42)30(41(24)13-18(40)3)20-11-22(34)27(28(35)29(20)37-32)26-17(2)7-8-23-21(26)12-36-38-23/h4,7-8,11-12,18-19,24H,1,5-6,9-10,13-16H2,2-3H3,(H,36,38)/t18-,19-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.12 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175772042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).