7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H18ClFN8O — CID 166356081

IUPAC7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESNc1nc(N)c2nc(CN3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)cnc2n1
InChIInChI=1S/C22H18ClFN8O/c23-11-5-6-16-14(7-11)19(13-3-1-2-4-15(13)24)32(10-17(33)29-16)9-12-8-27-21-18(28-12)20(25)30-22(26)31-21/h1-8,19H,9-10H2,(H,29,33)(H4,25,26,27,30,31)
InChIKeyDCRRVZUIMAZELV-UHFFFAOYSA-N
MW464.89 g/mol
LogP2.92
Rot. Bonds3

About 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 166356081) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID166356081
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESNc1nc(N)c2nc(CN3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)cnc2n1
InChIInChI=1S/C22H18ClFN8O/c23-11-5-6-16-14(7-11)19(13-3-1-2-4-15(13)24)32(10-17(33)29-16)9-12-8-27-21-18(28-12)20(25)30-22(26)31-21/h1-8,19H,9-10H2,(H,29,33)(H4,25,26,27,30,31)
InChIKeyDCRRVZUIMAZELV-UHFFFAOYSA-N
XLogP2.92
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 155962630
7-chloro-5-(2-chlorophenyl)-4-[2-(dipropylamino)ethyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 11743627
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 166345119
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050607
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4098363
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 166356081) is 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Nc1nc(N)c2nc(CN3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)cnc2n1.
What is the InChIKey of 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DCRRVZUIMAZELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c23-11-5-6-16-14(7-11)19(13-3-1-2-4-15(13)24)32(10-17(33)29-16)9-12-8-27-21-18(28-12)20(25)30-22(26)31-21/h1-8,19H,9-10H2,(H,29,33)(H4,25,26,27,30,31).
What are the key properties of 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 464.89 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(2,4-diaminopteridin-6-yl)methyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166356081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).