(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C27H32N2O4S — CID 38106651

IUPAC(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)Oc2ccccc21
InChIInChI=1S/C27H32N2O4S/c1-34(31,32)29-11-10-25(33-24-5-3-2-4-23(24)29)26(30)28-22-8-6-21(7-9-22)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-9,18-20,25H,10-17H2,1H3,(H,28,30)/t18?,19?,20?,25-,27?/m1/s1
InChIKeyVOFAUVHXXVZMKE-GUMMOOENSA-N
MW480.63 g/mol
LogP4.71
Rot. Bonds4

About (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 38106651) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID38106651
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)Oc2ccccc21
InChIInChI=1S/C27H32N2O4S/c1-34(31,32)29-11-10-25(33-24-5-3-2-4-23(24)29)26(30)28-22-8-6-21(7-9-22)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-9,18-20,25H,10-17H2,1H3,(H,28,30)/t18?,19?,20?,25-,27?/m1/s1
InChIKeyVOFAUVHXXVZMKE-GUMMOOENSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491568
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776805
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 38106651) is (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)Oc2ccccc21.
What is the InChIKey of (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is VOFAUVHXXVZMKE-GUMMOOENSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-34(31,32)29-11-10-25(33-24-5-3-2-4-23(24)29)26(30)28-22-8-6-21(7-9-22)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-9,18-20,25H,10-17H2,1H3,(H,28,30)/t18?,19?,20?,25-,27?/m1/s1.
What are the key properties of (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 38106651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).