11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one

C22H21N3O4 — CID 102421049

IUPAC11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
SMILESNc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O3)CCCC2
InChIInChI=1S/C22H21N3O4/c23-21-14-7-1-2-8-15(14)24-22-20(21)18(12-5-3-6-13(11-12)25(27)28)19-16(26)9-4-10-17(19)29-22/h3,5-6,11,18H,1-2,4,7-10H2,(H2,23,24)
InChIKeyKVESKDWTQLQPRA-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.98
Rot. Bonds2

About 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one

11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one (PubChem CID 102421049) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one.

Molecular Properties

Compound Name11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
PubChem CID102421049
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
SMILESNc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O3)CCCC2
InChIInChI=1S/C22H21N3O4/c23-21-14-7-1-2-8-15(14)24-22-20(21)18(12-5-3-6-13(11-12)25(27)28)19-16(26)9-4-10-17(19)29-22/h3,5-6,11,18H,1-2,4,7-10H2,(H2,23,24)
InChIKeyKVESKDWTQLQPRA-UHFFFAOYSA-N
XLogP3.98
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one with MolForge

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Related Compounds

15-amino-13-(3-nitrophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
CID 72708138
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975
(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
CID 27878902
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136754984
3-(4-chlorophenyl)-8,8-dimethyl-5-(3-nitrophenyl)-2-phenoxy-7,9-dihydro-5H-chromeno[2,3-d]pyrimidine-4,6-dione
CID 139226175
ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226206
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
4-(3-nitrophenyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 54223975
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515

Frequently Asked Questions

What is the IUPAC name of 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one?
The IUPAC name of 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one (CID 102421049) is 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one.
What is the SMILES notation for 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one?
The canonical SMILES for 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one is Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O3)CCCC2.
What is the InChIKey of 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one?
The InChIKey is KVESKDWTQLQPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-21-14-7-1-2-8-15(14)24-22-20(21)18(12-5-3-6-13(11-12)25(27)28)19-16(26)9-4-10-17(19)29-22/h3,5-6,11,18H,1-2,4,7-10H2,(H2,23,24).
What are the key properties of 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one?
11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one has a molecular weight of 391.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one is sourced from PubChem (CID 102421049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).