1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea

C18H19Cl2N3O3 — CID 99700745

IUPAC1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea
SMILESCc1ccn(C)c(=O)c1NC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C18H19Cl2N3O3/c1-10-7-8-23(2)17(24)15(10)22-18(25)21-13-4-3-9-26-16-11(13)5-6-12(19)14(16)20/h5-8,13H,3-4,9H2,1-2H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyYBBQJQMVOKHIJC-ZDUSSCGKSA-N
MW396.27 g/mol
LogP4.04
Rot. Bonds2

About 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea

1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea (PubChem CID 99700745) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea
PubChem CID99700745
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea
SMILESCc1ccn(C)c(=O)c1NC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C18H19Cl2N3O3/c1-10-7-8-23(2)17(24)15(10)22-18(25)21-13-4-3-9-26-16-11(13)5-6-12(19)14(16)20/h5-8,13H,3-4,9H2,1-2H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyYBBQJQMVOKHIJC-ZDUSSCGKSA-N
XLogP4.04
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea with MolForge

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Related Compounds

N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95271671
N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 97011287
N-(1-tert-butylpiperidin-4-yl)-N'-(8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxamide
CID 167839720
1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
CID 167848092
N-[(4R)-7,8-dichloro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide
CID 99795973
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
1-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea
CID 124829856
1-(1,4-dimethyl-2-oxo-3-pyridinyl)-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea
CID 99828887
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,6-dimethylphenyl)urea
CID 110866349
2-(3-chlorophenyl)-N-(1,4-dimethyl-2-oxo-3-pyridinyl)cyclopropane-1-carboxamide
CID 154862185
5-cyclopropyl-N-[(4S)-7,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-1,2-oxazole-3-carboxamide
CID 124850095
8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
CID 155821717

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea?
The IUPAC name of 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea (CID 99700745) is 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea.
What is the SMILES notation for 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea?
The canonical SMILES for 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea is Cc1ccn(C)c(=O)c1NC(=O)N[C@H]1CCCOc2c1ccc(Cl)c2Cl.
What is the InChIKey of 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea?
The InChIKey is YBBQJQMVOKHIJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-10-7-8-23(2)17(24)15(10)22-18(25)21-13-4-3-9-26-16-11(13)5-6-12(19)14(16)20/h5-8,13H,3-4,9H2,1-2H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea?
1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea has a molecular weight of 396.27 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(1,4-dimethyl-2-oxo-3-pyridinyl)urea is sourced from PubChem (CID 99700745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).