2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C31H38FN5O3 — CID 166971403

IUPAC2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CC(=O)NC)c3)cc2N=C(N)C1
InChIInChI=1S/C31H38FN5O3/c1-6-10-37(11-7-2)31(40)25-14-26-27(32)15-24(16-28(26)35-29(33)17-25)21-8-9-22(19-38)23(13-21)12-20(3)36(5)18-30(39)34-4/h8-9,12-16,19H,6-7,10-11,17-18H2,1-5H3,(H2,33,35)(H,34,39)/b20-12-
InChIKeyYHYKATPAJAXHMM-NDENLUEZSA-N
MW547.68 g/mol
LogP4.77
Rot. Bonds11

About 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971403) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID166971403
Molecular FormulaC31H38FN5O3
Molecular Weight547.68 g/mol
Exact Mass547.30
IUPAC Name2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CC(=O)NC)c3)cc2N=C(N)C1
InChIInChI=1S/C31H38FN5O3/c1-6-10-37(11-7-2)31(40)25-14-26-27(32)15-24(16-28(26)35-29(33)17-25)21-8-9-22(19-38)23(13-21)12-20(3)36(5)18-30(39)34-4/h8-9,12-16,19H,6-7,10-11,17-18H2,1-5H3,(H2,33,35)(H,34,39)/b20-12-
InChIKeyYHYKATPAJAXHMM-NDENLUEZSA-N
XLogP4.77
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971403) is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CC(=O)NC)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is YHYKATPAJAXHMM-NDENLUEZSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-6-10-37(11-7-2)31(40)25-14-26-27(32)15-24(16-28(26)35-29(33)17-25)21-8-9-22(19-38)23(13-21)12-20(3)36(5)18-30(39)34-4/h8-9,12-16,19H,6-7,10-11,17-18H2,1-5H3,(H2,33,35)(H,34,39)/b20-12-.
What are the key properties of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).