(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C24H29N3O6S — CID 124772450

IUPAC(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)O2
InChIInChI=1S/C24H29N3O6S/c1-16-9-10-21-20(14-16)27(34(2,30)31)12-11-22(33-21)24(29)26-19-8-4-3-7-18(19)23(28)25-15-17-6-5-13-32-17/h3-4,7-10,14,17,22H,5-6,11-13,15H2,1-2H3,(H,25,28)(H,26,29)/t17-,22-/m1/s1
InChIKeyRVAFOFOKFHPDDJ-VGOFRKELSA-N
MW487.58 g/mol
LogP2.46
Rot. Bonds6

About (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 124772450) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID124772450
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)O2
InChIInChI=1S/C24H29N3O6S/c1-16-9-10-21-20(14-16)27(34(2,30)31)12-11-22(33-21)24(29)26-19-8-4-3-7-18(19)23(28)25-15-17-6-5-13-32-17/h3-4,7-10,14,17,22H,5-6,11-13,15H2,1-2H3,(H,25,28)(H,26,29)/t17-,22-/m1/s1
InChIKeyRVAFOFOKFHPDDJ-VGOFRKELSA-N
XLogP2.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-methylsulfonyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925641
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
(2R)-N-(2,6-dimethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081294
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923555
N-[2-(tert-butylcarbamoyl)phenyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925667
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
(2R)-N-(4-fluorophenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081370
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
1-N,1-N-dimethyl-4-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-1,4-dicarboxamide
CID 94161698

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 124772450) is (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)O2.
What is the InChIKey of (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is RVAFOFOKFHPDDJ-VGOFRKELSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-9-10-21-20(14-16)27(34(2,30)31)12-11-22(33-21)24(29)26-19-8-4-3-7-18(19)23(28)25-15-17-6-5-13-32-17/h3-4,7-10,14,17,22H,5-6,11-13,15H2,1-2H3,(H,25,28)(H,26,29)/t17-,22-/m1/s1.
What are the key properties of (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-methyl-5-methylsulfonyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 124772450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).