7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

C24H25FN4O3 — CID 72792473

IUPAC7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(F)cc1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)CC1
InChIInChI=1S/C24H25FN4O3/c1-32-21-6-5-19(25)12-20(21)17-3-2-9-29(10-8-17)23(31)7-4-16-11-18-14-26-15-22(30)28-24(18)27-13-16/h3-7,11-13,26H,2,8-10,14-15H2,1H3,(H,27,28,30)/b7-4+
InChIKeyGCCSLAOOSYZYHE-QPJJXVBHSA-N
MW436.49 g/mol
LogP2.99
Rot. Bonds4

About 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 72792473) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
PubChem CID72792473
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(F)cc1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)CC1
InChIInChI=1S/C24H25FN4O3/c1-32-21-6-5-19(25)12-20(21)17-3-2-9-29(10-8-17)23(31)7-4-16-11-18-14-26-15-22(30)28-24(18)27-13-16/h3-7,11-13,26H,2,8-10,14-15H2,1H3,(H,27,28,30)/b7-4+
InChIKeyGCCSLAOOSYZYHE-QPJJXVBHSA-N
XLogP2.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (CID 72792473) is 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is COc1ccc(F)cc1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)CC1.
What is the InChIKey of 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is GCCSLAOOSYZYHE-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-32-21-6-5-19(25)12-20(21)17-3-2-9-29(10-8-17)23(31)7-4-16-11-18-14-26-15-22(30)28-24(18)27-13-16/h3-7,11-13,26H,2,8-10,14-15H2,1H3,(H,27,28,30)/b7-4+.
What are the key properties of 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 436.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 72792473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).