(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C18H17BrN2O3 — CID 46193496

IUPAC(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCO[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyBHUQHNKPTRMIAK-SFHVURJKSA-N
MW389.25 g/mol
LogP3.23
Rot. Bonds5

About (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46193496) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46193496
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCO[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyBHUQHNKPTRMIAK-SFHVURJKSA-N
XLogP3.23
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46193496) is (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCO[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.
What is the InChIKey of (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BHUQHNKPTRMIAK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-23-9-10-24-18-17(22)20-15-8-7-13(19)11-14(15)16(21-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 389.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-(2-methoxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46193496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).