(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C22H24N2O5 — CID 122437648

IUPAC(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCc1ccc([C@H]2COc3cc(C(=O)O)ccc3CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24N2O5/c1-15-2-4-16(5-3-15)19-14-29-20-12-17(21(25)26)6-7-18(20)13-24(19)22(27)23-8-10-28-11-9-23/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyBQGNCTMGDSWVFQ-LJQANCHMSA-N
MW396.44 g/mol
LogP3.08
Rot. Bonds2

About (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122437648) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122437648
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCc1ccc([C@H]2COc3cc(C(=O)O)ccc3CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24N2O5/c1-15-2-4-16(5-3-15)19-14-29-20-12-17(21(25)26)6-7-18(20)13-24(19)22(27)23-8-10-28-11-9-23/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyBQGNCTMGDSWVFQ-LJQANCHMSA-N
XLogP3.08
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid with MolForge

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Related Compounds

N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236
methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 137411635
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437777
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437776
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122437648) is (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is Cc1ccc([C@H]2COc3cc(C(=O)O)ccc3CN2C(=O)N2CCOCC2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is BQGNCTMGDSWVFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-2-4-16(5-3-15)19-14-29-20-12-17(21(25)26)6-7-18(20)13-24(19)22(27)23-8-10-28-11-9-23/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122437648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).