(7S)-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(20),16,18-pentaen-8-one

C20H23ClFN5O2 — CID 175771958

IUPAC(7S)-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(20),16,18-pentaen-8-one
SMILESCC1CN2c3c4c(nc5c(F)cc(Cl)cc35)OC(CN(C)C)CN4C(=O)[C@@H]2CN1
InChIInChI=1S/C20H23ClFN5O2/c1-10-7-26-15(6-23-10)20(28)27-9-12(8-25(2)3)29-19-18(27)17(26)13-4-11(21)5-14(22)16(13)24-19/h4-5,10,12,15,23H,6-9H2,1-3H3/t10?,12?,15-/m0/s1
InChIKeyIHLZOLIHHKKERQ-QHAMSDLMSA-N
MW419.89 g/mol
LogP1.86
Rot. Bonds2

About (7S)-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(20),16,18-pentaen-8-one

(7S)-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(20),16,18-pentaen-8-one (PubChem CID 175771958) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is (7S)-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(20),16,18-pentaen-8-one.

Molecular Properties

Compound Name(7S)-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(20),16,18-pentaen-8-one
PubChem CID175771958
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name(7S)-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(20),16,18-pentaen-8-one
SMILESCC1CN2c3c4c(nc5c(F)cc(Cl)cc35)OC(CN(C)C)CN4C(=O)[C@@H]2CN1
InChIInChI=1S/C20H23ClFN5O2/c1-10-7-26-15(6-23-10)20(28)27-9-12(8-25(2)3)29-19-18(27)17(26)13-4-11(21)5-14(22)16(13)24-19/h4-5,10,12,15,23H,6-9H2,1-3H3/t10?,12?,15-/m0/s1
InChIKeyIHLZOLIHHKKERQ-QHAMSDLMSA-N
XLogP1.86
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-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(20),16,18-pentaen-8-one with MolForge

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Related Compounds

1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
CID 137146410
9-Chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
CID 156809297
8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
CID 157106966
tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
CID 158826744
8-Bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-3-one
CID 160521508
Tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,3'-azetidine]-1'-carboxylate
CID 161491824
Tert-butyl 8-bromo-9-chloro-7-fluoro-3-oxo-5-(2-piperidin-1-ylethoxy)spiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
CID 162457688
8-Bromo-9-chloro-7-fluoro-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
CID 162457689
(4R,7R,11R)-17-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14,18-pentazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596898
tert-butyl (4R,7R,11R)-11-(aminomethyl)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-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 164596902
tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-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 164596905
(4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-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 164596908

Frequently Asked Questions

What is the IUPAC name of (7S)-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(20),16,18-pentaen-8-one?
The IUPAC name of (7S)-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(20),16,18-pentaen-8-one (CID 175771958) is (7S)-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(20),16,18-pentaen-8-one.
What is the SMILES notation for (7S)-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(20),16,18-pentaen-8-one?
The canonical SMILES for (7S)-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(20),16,18-pentaen-8-one is CC1CN2c3c4c(nc5c(F)cc(Cl)cc35)OC(CN(C)C)CN4C(=O)[C@@H]2CN1.
What is the InChIKey of (7S)-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(20),16,18-pentaen-8-one?
The InChIKey is IHLZOLIHHKKERQ-QHAMSDLMSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-10-7-26-15(6-23-10)20(28)27-9-12(8-25(2)3)29-19-18(27)17(26)13-4-11(21)5-14(22)16(13)24-19/h4-5,10,12,15,23H,6-9H2,1-3H3/t10?,12?,15-/m0/s1.
What are the key properties of (7S)-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(20),16,18-pentaen-8-one?
(7S)-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(20),16,18-pentaen-8-one has a molecular weight of 419.89 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-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(20),16,18-pentaen-8-one is sourced from PubChem (CID 175771958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).