1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H25FN4O3 — CID 73294174

IUPAC1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cnccc3F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H25FN4O3/c1-15-11-18-12-22(32-3)23(33-4)13-19(18)24(29-30(15)25(31)27-2)17-7-5-16(6-8-17)20-14-28-10-9-21(20)26/h5-10,12-15H,11H2,1-4H3,(H,27,31)
InChIKeyDUXFAJDQFJCBGJ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.24
Rot. Bonds4

About 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73294174) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73294174
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cnccc3F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H25FN4O3/c1-15-11-18-12-22(32-3)23(33-4)13-19(18)24(29-30(15)25(31)27-2)17-7-5-16(6-8-17)20-14-28-10-9-21(20)26/h5-10,12-15H,11H2,1-4H3,(H,27,31)
InChIKeyDUXFAJDQFJCBGJ-UHFFFAOYSA-N
XLogP4.24
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73294174) is 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3cnccc3F)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is DUXFAJDQFJCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-15-11-18-12-22(32-3)23(33-4)13-19(18)24(29-30(15)25(31)27-2)17-7-5-16(6-8-17)20-14-28-10-9-21(20)26/h5-10,12-15H,11H2,1-4H3,(H,27,31).
What are the key properties of 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-3-pyridinyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73294174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).