(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C22H26N2O5S — CID 94023409

IUPAC(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1
InChIInChI=1S/C22H26N2O5S/c1-22(2)14-16(15-8-4-6-10-18(15)29-22)23-21(25)20-12-13-24(30(3,26)27)17-9-5-7-11-19(17)28-20/h4-11,16,20H,12-14H2,1-3H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyRSXILIBDYBYOCD-UZLBHIALSA-N
MW430.53 g/mol
LogP3.02
Rot. Bonds3

About (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 94023409) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID94023409
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1
InChIInChI=1S/C22H26N2O5S/c1-22(2)14-16(15-8-4-6-10-18(15)29-22)23-21(25)20-12-13-24(30(3,26)27)17-9-5-7-11-19(17)28-20/h4-11,16,20H,12-14H2,1-3H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyRSXILIBDYBYOCD-UZLBHIALSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013804
(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013854
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99588781
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 119331752
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 94023409) is (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CC1(C)C[C@@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is RSXILIBDYBYOCD-UZLBHIALSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-22(2)14-16(15-8-4-6-10-18(15)29-22)23-21(25)20-12-13-24(30(3,26)27)17-9-5-7-11-19(17)28-20/h4-11,16,20H,12-14H2,1-3H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 94023409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).