7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide

C29H35ClN2O3 — CID 11420539

IUPAC7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCCc3ccccc32)C1=O
InChIInChI=1S/C29H35ClN2O3/c1-18(2)27-29(34)32(24-14-8-10-19-9-6-7-13-22(19)24)26(23-17-20(30)15-16-25(23)35-27)28(33)31-21-11-4-3-5-12-21/h6-7,9,13,15-18,21,24,26-27H,3-5,8,10-12,14H2,1-2H3,(H,31,33)
InChIKeyDTMHRKDDDVYMBB-UHFFFAOYSA-N
MW495.06 g/mol
LogP6.15
Rot. Bonds4

About 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide

7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 11420539) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID11420539
Molecular FormulaC29H35ClN2O3
Molecular Weight495.06 g/mol
Exact Mass494.23
IUPAC Name7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCCc3ccccc32)C1=O
InChIInChI=1S/C29H35ClN2O3/c1-18(2)27-29(34)32(24-14-8-10-19-9-6-7-13-22(19)24)26(23-17-20(30)15-16-25(23)35-27)28(33)31-21-11-4-3-5-12-21/h6-7,9,13,15-18,21,24,26-27H,3-5,8,10-12,14H2,1-2H3,(H,31,33)
InChIKeyDTMHRKDDDVYMBB-UHFFFAOYSA-N
XLogP6.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide (CID 11420539) is 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide is CC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC2CCCCC2)N(C2CCCc3ccccc32)C1=O.
What is the InChIKey of 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is DTMHRKDDDVYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O3/c1-18(2)27-29(34)32(24-14-8-10-19-9-6-7-13-22(19)24)26(23-17-20(30)15-16-25(23)35-27)28(33)31-21-11-4-3-5-12-21/h6-7,9,13,15-18,21,24,26-27H,3-5,8,10-12,14H2,1-2H3,(H,31,33).
What are the key properties of 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide?
7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 495.06 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-cyclohexyl-3-oxo-2-propan-2-yl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 11420539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).