(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione

C18H17ClINO2 — CID 147905218

IUPAC(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione
SMILESC[C@@]1(CC2C=CC(I)=CC2)NC(=O)c2cc(Cl)ccc2CC1=O
InChIInChI=1S/C18H17ClINO2/c1-18(10-11-2-6-14(20)7-3-11)16(22)8-12-4-5-13(19)9-15(12)17(23)21-18/h2,4-7,9,11H,3,8,10H2,1H3,(H,21,23)/t11?,18-/m0/s1
InChIKeyIFAXRKZKZRTDJY-MCEAHNFKSA-N
MW441.70 g/mol
LogP4.24
Rot. Bonds2

About (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione

(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione (PubChem CID 147905218) has the molecular formula C18H17ClINO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione.

Molecular Properties

Compound Name(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione
PubChem CID147905218
Molecular FormulaC18H17ClINO2
Molecular Weight441.70 g/mol
Exact Mass441.00
IUPAC Name(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione
SMILESC[C@@]1(CC2C=CC(I)=CC2)NC(=O)c2cc(Cl)ccc2CC1=O
InChIInChI=1S/C18H17ClINO2/c1-18(10-11-2-6-14(20)7-3-11)16(22)8-12-4-5-13(19)9-15(12)17(23)21-18/h2,4-7,9,11H,3,8,10H2,1H3,(H,21,23)/t11?,18-/m0/s1
InChIKeyIFAXRKZKZRTDJY-MCEAHNFKSA-N
XLogP4.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.70
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[(4-iodophenyl)methyl]-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 70945480
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CID 11806832
7-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 166610621
5-cyclopropyl-3-(2,5-dichlorophenyl)-4,5-dimethyl-1H-pyrrol-2-one
CID 54346041
(3R)-8-chloro-3-methyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157156867
7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione
CID 46224100
6-chlorospiro[2H-isoindole-3,4'-piperidine]-1-one
CID 84727449
5-cyclopropyl-3-(2,5-dichlorophenyl)-4-hydroxy-5-methyl-1H-pyrrol-2-one
CID 54721470
7-chloro-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione
CID 46223858
6-chloro-1,3-dihydroindol-2-one;hydrate;hydrochloride
CID 86611692
7-chloro-2-(3-hydroxypropyl)-2-methyl-1,3-dihydroquinazolin-4-one
CID 45113305
2,6-dichloro-2-fluoro-3H-inden-1-one
CID 154723310

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione?
The IUPAC name of (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione (CID 147905218) is (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione.
What is the SMILES notation for (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione?
The canonical SMILES for (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione is C[C@@]1(CC2C=CC(I)=CC2)NC(=O)c2cc(Cl)ccc2CC1=O.
What is the InChIKey of (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione?
The InChIKey is IFAXRKZKZRTDJY-MCEAHNFKSA-N. The full InChI is InChI=1S/C18H17ClINO2/c1-18(10-11-2-6-14(20)7-3-11)16(22)8-12-4-5-13(19)9-15(12)17(23)21-18/h2,4-7,9,11H,3,8,10H2,1H3,(H,21,23)/t11?,18-/m0/s1.
What are the key properties of (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione?
(3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione has a molecular weight of 441.70 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-chloro-3-[(4-iodocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2,5-dihydro-2-benzazepine-1,4-dione is sourced from PubChem (CID 147905218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).