[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H13ClF2N2O4 — CID 134348560

IUPAC[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)O[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O4/c18-10-7-8(1-3-11(10)19)22-16(23)9-2-4-12(20)14-13(26-17(21)24)5-6-25-15(9)14/h1-4,7,13H,5-6H2,(H2,21,24)(H,22,23)/t13-/m0/s1
InChIKeyGANOWJOKLCLGCZ-ZDUSSCGKSA-N
MW382.75 g/mol
LogP3.79
Rot. Bonds3

About [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate

[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 134348560) has the molecular formula C17H13ClF2N2O4 and a molecular weight of 382.75 g/mol. Its IUPAC name is [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID134348560
Molecular FormulaC17H13ClF2N2O4
Molecular Weight382.75 g/mol
Exact Mass382.05
IUPAC Name[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)O[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C17H13ClF2N2O4/c18-10-7-8(1-3-11(10)19)22-16(23)9-2-4-12(20)14-13(26-17(21)24)5-6-25-15(9)14/h1-4,7,13H,5-6H2,(H2,21,24)(H,22,23)/t13-/m0/s1
InChIKeyGANOWJOKLCLGCZ-ZDUSSCGKSA-N
XLogP3.79
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348541
N-(3-chloro-4-fluorophenyl)-3-(cyclopropylsulfonylamino)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 135337993
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride
CID 158704488
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469

Frequently Asked Questions

What is the IUPAC name of [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 134348560) is [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)O[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is GANOWJOKLCLGCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13ClF2N2O4/c18-10-7-8(1-3-11(10)19)22-16(23)9-2-4-12(20)14-13(26-17(21)24)5-6-25-15(9)14/h1-4,7,13H,5-6H2,(H2,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate?
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 382.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 134348560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).