methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C22H26N2O5 — CID 131748909

IUPACmethyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(C(=O)Nc1ccc(OC)cc1)C2
InChIInChI=1S/C22H26N2O5/c1-14(2)19-13-29-20-11-15(21(25)28-4)5-6-16(20)12-24(19)22(26)23-17-7-9-18(27-3)10-8-17/h5-11,14,19H,12-13H2,1-4H3,(H,23,26)/t19-/m1/s1
InChIKeyXMVFWNWZARXXKY-LJQANCHMSA-N
MW398.46 g/mol
LogP3.93
Rot. Bonds4

About methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 131748909) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID131748909
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(C(=O)Nc1ccc(OC)cc1)C2
InChIInChI=1S/C22H26N2O5/c1-14(2)19-13-29-20-11-15(21(25)28-4)5-6-16(20)12-24(19)22(26)23-17-7-9-18(27-3)10-8-17/h5-11,14,19H,12-13H2,1-4H3,(H,23,26)/t19-/m1/s1
InChIKeyXMVFWNWZARXXKY-LJQANCHMSA-N
XLogP3.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438161
methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138551125
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732506
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 131748909) is methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(C(=O)Nc1ccc(OC)cc1)C2.
What is the InChIKey of methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is XMVFWNWZARXXKY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)19-13-29-20-11-15(21(25)28-4)5-6-16(20)12-24(19)22(26)23-17-7-9-18(27-3)10-8-17/h5-11,14,19H,12-13H2,1-4H3,(H,23,26)/t19-/m1/s1.
What are the key properties of methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 131748909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).