(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

C29H23ClFN5O4 — CID 164596915

IUPAC(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
SMILESC=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6cnc7ccccc7c6)c(Cl)cc35)O[C@H](CO)CN4C(=O)[C@H]2C1
InChIInChI=1S/C29H23ClFN5O4/c1-2-22(38)34-7-8-35-21(13-34)29(39)36-12-17(14-37)40-28-27(36)26(35)18-10-19(30)23(24(31)25(18)33-28)16-9-15-5-3-4-6-20(15)32-11-16/h2-6,9-11,17,21,37H,1,7-8,12-14H2/t17-,21+/m0/s1
InChIKeyBCGWBUUMTSKNOK-LAUBAEHRSA-N
MW559.99 g/mol
LogP3.55
Rot. Bonds3

About (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

(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 (PubChem CID 164596915) has the molecular formula C29H23ClFN5O4 and a molecular weight of 559.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164596915
Molecular FormulaC29H23ClFN5O4
Molecular Weight559.99 g/mol
Exact Mass559.14
IUPAC Name(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
SMILESC=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6cnc7ccccc7c6)c(Cl)cc35)O[C@H](CO)CN4C(=O)[C@H]2C1
InChIInChI=1S/C29H23ClFN5O4/c1-2-22(38)34-7-8-35-21(13-34)29(39)36-12-17(14-37)40-28-27(36)26(35)18-10-19(30)23(24(31)25(18)33-28)16-9-15-5-3-4-6-20(15)32-11-16/h2-6,9-11,17,21,37H,1,7-8,12-14H2/t17-,21+/m0/s1
InChIKeyBCGWBUUMTSKNOK-LAUBAEHRSA-N
XLogP3.55
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 53.55
H-Bond Donors ≤ 51
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2c3c4c(nc5c(F)c(-c6cnc7ccccc7c6)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)-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?
The InChIKey is BCGWBUUMTSKNOK-LAUBAEHRSA-N. The full InChI is InChI=1S/C29H23ClFN5O4/c1-2-22(38)34-7-8-35-21(13-34)29(39)36-12-17(14-37)40-28-27(36)26(35)18-10-19(30)23(24(31)25(18)33-28)16-9-15-5-3-4-6-20(15)32-11-16/h2-6,9-11,17,21,37H,1,7-8,12-14H2/t17-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.99 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 164596915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).