(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H18Cl2N2O3 — CID 58600882

IUPAC(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc2c1OC[C@H](CO)N2c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-14-4-8-16(9-5-14)25-22(28)19-2-1-3-20-21(19)29-13-18(12-27)26(20)17-10-6-15(24)7-11-17/h1-11,18,27H,12-13H2,(H,25,28)/t18-/m0/s1
InChIKeyAPAJJVXKJUICBM-SFHVURJKSA-N
MW429.30 g/mol
LogP5.14
Rot. Bonds4

About (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600882) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600882
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Name(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc2c1OC[C@H](CO)N2c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-14-4-8-16(9-5-14)25-22(28)19-2-1-3-20-21(19)29-13-18(12-27)26(20)17-10-6-15(24)7-11-17/h1-11,18,27H,12-13H2,(H,25,28)/t18-/m0/s1
InChIKeyAPAJJVXKJUICBM-SFHVURJKSA-N
XLogP5.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600886
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372958
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600848
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600890
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67374183
3-(hydroxymethyl)-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 76707461
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
4-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-8-carboxamide
CID 110701754
N-(3-chlorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701762

Frequently Asked Questions

What is the IUPAC name of (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600882) is (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cccc2c1OC[C@H](CO)N2c1ccc(Cl)cc1.
What is the InChIKey of (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is APAJJVXKJUICBM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-14-4-8-16(9-5-14)25-22(28)19-2-1-3-20-21(19)29-13-18(12-27)26(20)17-10-6-15(24)7-11-17/h1-11,18,27H,12-13H2,(H,25,28)/t18-/m0/s1.
What are the key properties of (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 429.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).