(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

C24H17ClN2O3 — CID 101242890

IUPAC(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@H]2N[C@H](c3ccc(Cl)cc3)Oc3ccc4ccccc4c32)c1
InChIInChI=1S/C24H17ClN2O3/c25-18-11-8-16(9-12-18)24-26-23(17-5-3-6-19(14-17)27(28)29)22-20-7-2-1-4-15(20)10-13-21(22)30-24/h1-14,23-24,26H/t23-,24+/m1/s1
InChIKeyGYTNUHSCUGWICC-RPWUZVMVSA-N
MW416.86 g/mol
LogP6.17
Rot. Bonds3

About (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine

(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (PubChem CID 101242890) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
PubChem CID101242890
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@H]2N[C@H](c3ccc(Cl)cc3)Oc3ccc4ccccc4c32)c1
InChIInChI=1S/C24H17ClN2O3/c25-18-11-8-16(9-12-18)24-26-23(17-5-3-6-19(14-17)27(28)29)22-20-7-2-1-4-15(20)10-13-21(22)30-24/h1-14,23-24,26H/t23-,24+/m1/s1
InChIKeyGYTNUHSCUGWICC-RPWUZVMVSA-N
XLogP6.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 11303599
(1S,3R)-3-(4-methylphenyl)-1-(4-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 11361455
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
CID 72697892
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 98381913
2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 155558187
(5R,10bS)-9-chloro-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233086
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
CID 1081881
CID 1081881
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 162649705
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
CID 7305489

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine (CID 101242890) is (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@H]2N[C@H](c3ccc(Cl)cc3)Oc3ccc4ccccc4c32)c1.
What is the InChIKey of (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
The InChIKey is GYTNUHSCUGWICC-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-18-11-8-16(9-12-18)24-26-23(17-5-3-6-19(14-17)27(28)29)22-20-7-2-1-4-15(20)10-13-21(22)30-24/h1-14,23-24,26H/t23-,24+/m1/s1.
What are the key properties of (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine?
(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine has a molecular weight of 416.86 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 101242890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).