[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate

C29H31FN4O4 — CID 10697244

IUPAC[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C29H31FN4O4/c1-19(2)16-17-33-24-14-7-8-15-25(24)34(23-13-6-5-12-22(23)30)28(36)26(27(33)35)31-29(37)38-21-11-9-10-20(18-21)32(3)4/h5-15,18-19,26H,16-17H2,1-4H3,(H,31,37)
InChIKeySQCGUGLICJMFKI-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.11
Rot. Bonds7

About [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate

[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10697244) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10697244
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIInChI=1S/C29H31FN4O4/c1-19(2)16-17-33-24-14-7-8-15-25(24)34(23-13-6-5-12-22(23)30)28(36)26(27(33)35)31-29(37)38-21-11-9-10-20(18-21)32(3)4/h5-15,18-19,26H,16-17H2,1-4H3,(H,31,37)
InChIKeySQCGUGLICJMFKI-UHFFFAOYSA-N
XLogP5.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate (CID 10697244) is [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate is CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21.
What is the InChIKey of [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is SQCGUGLICJMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-19(2)16-17-33-24-14-7-8-15-25(24)34(23-13-6-5-12-22(23)30)28(36)26(27(33)35)31-29(37)38-21-11-9-10-20(18-21)32(3)4/h5-15,18-19,26H,16-17H2,1-4H3,(H,31,37).
What are the key properties of [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate?
[3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 518.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] N-[5-(2-fluorophenyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10697244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).