4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate

C24H32FN7O2 — CID 170201561

IUPAC4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate
SMILESCC(F)c1cccc(CNC(=O)OCCCCn2cnc3c2CN=C(N2CCCC2)N=C3N)c1
InChIInChI=1S/C24H32FN7O2/c1-17(25)19-8-6-7-18(13-19)14-28-24(33)34-12-5-4-11-32-16-29-21-20(32)15-27-23(30-22(21)26)31-9-2-3-10-31/h6-8,13,16-17H,2-5,9-12,14-15H2,1H3,(H,28,33)(H2,26,27,30)
InChIKeyOABLXDNDZTYBRL-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.29
Rot. Bonds8

About 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate

4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate (PubChem CID 170201561) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate
PubChem CID170201561
Molecular FormulaC24H32FN7O2
Molecular Weight469.57 g/mol
Exact Mass469.26
IUPAC Name4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate
SMILESCC(F)c1cccc(CNC(=O)OCCCCn2cnc3c2CN=C(N2CCCC2)N=C3N)c1
InChIInChI=1S/C24H32FN7O2/c1-17(25)19-8-6-7-18(13-19)14-28-24(33)34-12-5-4-11-32-16-29-21-20(32)15-27-23(30-22(21)26)31-9-2-3-10-31/h6-8,13,16-17H,2-5,9-12,14-15H2,1H3,(H,28,33)(H2,26,27,30)
InChIKeyOABLXDNDZTYBRL-UHFFFAOYSA-N
XLogP3.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate (CID 170201561) is 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate is CC(F)c1cccc(CNC(=O)OCCCCn2cnc3c2CN=C(N2CCCC2)N=C3N)c1.
What is the InChIKey of 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate?
The InChIKey is OABLXDNDZTYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O2/c1-17(25)19-8-6-7-18(13-19)14-28-24(33)34-12-5-4-11-32-16-29-21-20(32)15-27-23(30-22(21)26)31-9-2-3-10-31/h6-8,13,16-17H,2-5,9-12,14-15H2,1H3,(H,28,33)(H2,26,27,30).
What are the key properties of 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate?
4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate has a molecular weight of 469.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 170201561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).