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

C28H30ClNO2 — CID 18998473

IUPAC4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc(Cl)c2c1C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H30ClNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(29)14-13-18(5)24(25)27/h6-14,16-17,25H,15H2,1-5H3,(H,30,31)
InChIKeyMNYDQQJAUKPXMX-UHFFFAOYSA-N
MW448.01 g/mol
LogP7.56
Rot. Bonds4

About 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 18998473) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID18998473
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc(Cl)c2c1C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H30ClNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(29)14-13-18(5)24(25)27/h6-14,16-17,25H,15H2,1-5H3,(H,30,31)
InChIKeyMNYDQQJAUKPXMX-UHFFFAOYSA-N
XLogP7.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide with MolForge

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Related Compounds

4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10051326
(11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10648325
N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10023756
N-(2-methyl-6-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 1312260
1,4-dimethyl-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine
CID 70369557
4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 139748942
2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68712464
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-(2-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 742969
2-methyl-N-phenyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10336688
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 5008117

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 18998473) is 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1ccc(Cl)c2c1C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2.
What is the InChIKey of 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is MNYDQQJAUKPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(29)14-13-18(5)24(25)27/h6-14,16-17,25H,15H2,1-5H3,(H,30,31).
What are the key properties of 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 18998473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).