(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one

C29H28FN3O — CID 54068803

IUPAC(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one
SMILESCCCCCN1C(=O)[C@@H](c2c[nH]c3ccccc23)N=C(c2ccccc2F)c2c(C)cccc21
InChIInChI=1S/C29H28FN3O/c1-3-4-9-17-33-25-16-10-11-19(2)26(25)27(21-13-5-7-14-23(21)30)32-28(29(33)34)22-18-31-24-15-8-6-12-20(22)24/h5-8,10-16,18,28,31H,3-4,9,17H2,1-2H3/t28-/m1/s1
InChIKeyMEYFXANHILOLGK-MUUNZHRXSA-N
MW453.56 g/mol
LogP6.73
Rot. Bonds6

About (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one

(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one (PubChem CID 54068803) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one
PubChem CID54068803
Molecular FormulaC29H28FN3O
Molecular Weight453.56 g/mol
Exact Mass453.22
IUPAC Name(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one
SMILESCCCCCN1C(=O)[C@@H](c2c[nH]c3ccccc23)N=C(c2ccccc2F)c2c(C)cccc21
InChIInChI=1S/C29H28FN3O/c1-3-4-9-17-33-25-16-10-11-19(2)26(25)27(21-13-5-7-14-23(21)30)32-28(29(33)34)22-18-31-24-15-8-6-12-20(22)24/h5-8,10-16,18,28,31H,3-4,9,17H2,1-2H3/t28-/m1/s1
InChIKeyMEYFXANHILOLGK-MUUNZHRXSA-N
XLogP6.73
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 15614817
3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
CID 58872450
3-amino-5-(2-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 19081154
1-butyl-4-hydroxy-2-(1H-indol-3-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108646525
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
4-(2-fluorophenyl)-2-[4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl]pyrido[1,2-c]pyrimidine-1,3-dione
CID 155554150
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
6,7-difluoro-3-methyl-1-nonyl-3,4-dihydroquinoxalin-2-one
CID 82157533
3-amino-5-fluoro-1-octyl-3H-indol-2-one
CID 43254783
(3S)-3-(1H-indol-3-yl)-3H-2-benzofuran-1-one
CID 36690022
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646680

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one (CID 54068803) is (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one is CCCCCN1C(=O)[C@@H](c2c[nH]c3ccccc23)N=C(c2ccccc2F)c2c(C)cccc21.
What is the InChIKey of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is MEYFXANHILOLGK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28FN3O/c1-3-4-9-17-33-25-16-10-11-19(2)26(25)27(21-13-5-7-14-23(21)30)32-28(29(33)34)22-18-31-24-15-8-6-12-20(22)24/h5-8,10-16,18,28,31H,3-4,9,17H2,1-2H3/t28-/m1/s1.
What are the key properties of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one?
(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 453.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54068803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).