2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C27H28ClNO2 — CID 3072810

IUPAC2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(Cl)cc21
InChIInChI=1S/C27H28ClNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyMTVLOCHSRQDIMC-UHFFFAOYSA-N
MW433.98 g/mol
LogP7.25
Rot. Bonds4

About 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072810) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072810
Molecular FormulaC27H28ClNO2
Molecular Weight433.98 g/mol
Exact Mass433.18
IUPAC Name2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(Cl)cc21
InChIInChI=1S/C27H28ClNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyMTVLOCHSRQDIMC-UHFFFAOYSA-N
XLogP7.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide with MolForge

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Related Compounds

KF 17828
CID 198755
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-diethylphenyl)-2-methyl-
CID 3072806
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-methyl-
CID 3072807
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-2-methyl-N-(2-(1-methylethyl)phenyl)-
CID 3072808
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-fluoro-
CID 3072809
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-(trifluoromethyl)-
CID 3072811
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-cyano-
CID 3072812
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-2-bromo-N-(2,6-diethylphenyl)-
CID 3072814
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-3-bromo-
CID 3072816
9-Bromo-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 9982506
N-(2,6-Dichlorophenyl)-6,11-dihydro-2-methyldibenz[b,e]-oxepin-11-carboxamide
CID 10023756
2-Isopropyl-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diethyl-phenyl)-amide
CID 10024754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072810) is 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is MTVLOCHSRQDIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30).
What are the key properties of 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 433.98 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).