(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C20H21IN2O — CID 169180919

IUPAC(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC(CC)[C@@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O
InChIInChI=1S/C20H21IN2O/c1-3-13(4-2)19-20(24)22-17-11-10-15(21)12-16(17)18(23-19)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyFRHXLUUUHUPLRX-IBGZPJMESA-N
MW432.31 g/mol
LogP4.89
Rot. Bonds4

About (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 169180919) has the molecular formula C20H21IN2O and a molecular weight of 432.31 g/mol. Its IUPAC name is (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID169180919
Molecular FormulaC20H21IN2O
Molecular Weight432.31 g/mol
Exact Mass432.07
IUPAC Name(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC(CC)[C@@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O
InChIInChI=1S/C20H21IN2O/c1-3-13(4-2)19-20(24)22-17-11-10-15(21)12-16(17)18(23-19)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyFRHXLUUUHUPLRX-IBGZPJMESA-N
XLogP4.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 169180919) is (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCC(CC)[C@@H]1N=C(c2ccccc2)c2cc(I)ccc2NC1=O.
What is the InChIKey of (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is FRHXLUUUHUPLRX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21IN2O/c1-3-13(4-2)19-20(24)22-17-11-10-15(21)12-16(17)18(23-19)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 432.31 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 169180919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).