7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

C26H29ClN2O3 — CID 70404046

IUPAC7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2Cc2ccco2)cc1
InChIInChI=1S/C26H29ClN2O3/c1-28(2)12-13-29-25-11-8-20(27)15-19(25)16-23(18-6-9-21(31-3)10-7-18)24(26(29)30)17-22-5-4-14-32-22/h4-11,14-15,23-24H,12-13,16-17H2,1-3H3
InChIKeyQJHQUJQSXQJBKJ-UHFFFAOYSA-N
MW452.98 g/mol
LogP5.03
Rot. Bonds7

About 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 70404046) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID70404046
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2Cc2ccco2)cc1
InChIInChI=1S/C26H29ClN2O3/c1-28(2)12-13-29-25-11-8-20(27)15-19(25)16-23(18-6-9-21(31-3)10-7-18)24(26(29)30)17-22-5-4-14-32-22/h4-11,14-15,23-24H,12-13,16-17H2,1-3H3
InChIKeyQJHQUJQSXQJBKJ-UHFFFAOYSA-N
XLogP5.03
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 70404046) is 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2Cc2ccco2)cc1.
What is the InChIKey of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is QJHQUJQSXQJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-28(2)12-13-29-25-11-8-20(27)15-19(25)16-23(18-6-9-21(31-3)10-7-18)24(26(29)30)17-22-5-4-14-32-22/h4-11,14-15,23-24H,12-13,16-17H2,1-3H3.
What are the key properties of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 452.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 70404046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).