8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C25H28FN3O2 — CID 58267254

IUPAC8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(C)=O)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C25H28FN3O2/c1-4-10-29(11-5-2)25(31)20-12-19-7-6-18(14-23(19)28-24(27)15-20)17-8-9-21(16(3)30)22(26)13-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,27,28)
InChIKeyNDNNCICVENOFAW-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.12
Rot. Bonds7

About 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 58267254) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID58267254
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(C)=O)c(F)c3)cc2N=C(N)C1
InChIInChI=1S/C25H28FN3O2/c1-4-10-29(11-5-2)25(31)20-12-19-7-6-18(14-23(19)28-24(27)15-20)17-8-9-21(16(3)30)22(26)13-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,27,28)
InChIKeyNDNNCICVENOFAW-UHFFFAOYSA-N
XLogP5.12
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 58267254) is 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(C)=O)c(F)c3)cc2N=C(N)C1.
What is the InChIKey of 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is NDNNCICVENOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-4-10-29(11-5-2)25(31)20-12-19-7-6-18(14-23(19)28-24(27)15-20)17-8-9-21(16(3)30)22(26)13-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,27,28).
What are the key properties of 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetyl-3-fluorophenyl)-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 58267254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).