(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride

C16H14ClF2N3O4 — CID 134348572

IUPAC(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
SMILESCl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C16H13F2N3O4.ClH/c17-12-2-1-8(5-13(12)18)20-16(22)11-7-9(21(23)24)6-10-14(19)3-4-25-15(10)11;/h1-2,5-7,14H,3-4,19H2,(H,20,22);1H/t14-;/m0./s1
InChIKeyGQVFNNAZFSFFCA-UQKRIMTDSA-N
MW385.75 g/mol
LogP3.33
Rot. Bonds3

About (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride

(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride (PubChem CID 134348572) has the molecular formula C16H14ClF2N3O4 and a molecular weight of 385.75 g/mol. Its IUPAC name is (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
PubChem CID134348572
Molecular FormulaC16H14ClF2N3O4
Molecular Weight385.75 g/mol
Exact Mass385.06
IUPAC Name(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
SMILESCl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C16H13F2N3O4.ClH/c17-12-2-1-8(5-13(12)18)20-16(22)11-7-9(21(23)24)6-10-14(19)3-4-25-15(10)11;/h1-2,5-7,14H,3-4,19H2,(H,20,22);1H/t14-;/m0./s1
InChIKeyGQVFNNAZFSFFCA-UQKRIMTDSA-N
XLogP3.33
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;4-chloropyrimidine;(4S)-N-(3,4-difluorophenyl)-4-(pyrimidin-4-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 158806797
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908912
N-(3,4-difluorophenyl)-4-pyridin-3-yl-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348376
(4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 161190860
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
2-chloro-N-(3,4-difluorophenyl)-3-nitrobenzamide
CID 115930795
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?
The IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride (CID 134348572) is (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride.
What is the SMILES notation for (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?
The canonical SMILES for (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride is Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cc([N+](=O)[O-])cc21.
What is the InChIKey of (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?
The InChIKey is GQVFNNAZFSFFCA-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H13F2N3O4.ClH/c17-12-2-1-8(5-13(12)18)20-16(22)11-7-9(21(23)24)6-10-14(19)3-4-25-15(10)11;/h1-2,5-7,14H,3-4,19H2,(H,20,22);1H/t14-;/m0./s1.
What are the key properties of (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?
(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride has a molecular weight of 385.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride is sourced from PubChem (CID 134348572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).