(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide

C23H34N2O3 — CID 102111305

IUPAC(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCCC(=O)N1C[C@H](CC(C)C)Oc2ccccc2[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C23H34N2O3/c1-4-21(26)25-15-18(14-16(2)3)28-20-13-9-8-12-19(20)22(25)23(27)24-17-10-6-5-7-11-17/h8-9,12-13,16-18,22H,4-7,10-11,14-15H2,1-3H3,(H,24,27)/t18-,22+/m0/s1
InChIKeyBBBDFHGDTIFYFL-PGRDOPGGSA-N
MW386.54 g/mol
LogP4.22
Rot. Bonds5

About (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide

(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (PubChem CID 102111305) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
PubChem CID102111305
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCCC(=O)N1C[C@H](CC(C)C)Oc2ccccc2[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C23H34N2O3/c1-4-21(26)25-15-18(14-16(2)3)28-20-13-9-8-12-19(20)22(25)23(27)24-17-10-6-5-7-11-17/h8-9,12-13,16-18,22H,4-7,10-11,14-15H2,1-3H3,(H,24,27)/t18-,22+/m0/s1
InChIKeyBBBDFHGDTIFYFL-PGRDOPGGSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (CID 102111305) is (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is CCC(=O)N1C[C@H](CC(C)C)Oc2ccccc2[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is BBBDFHGDTIFYFL-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-4-21(26)25-15-18(14-16(2)3)28-20-13-9-8-12-19(20)22(25)23(27)24-17-10-6-5-7-11-17/h8-9,12-13,16-18,22H,4-7,10-11,14-15H2,1-3H3,(H,24,27)/t18-,22+/m0/s1.
What are the key properties of (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
(2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-cyclohexyl-2-(2-methylpropyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 102111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).