4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide

C24H25FN4O3 — CID 171048823

IUPAC4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide
SMILESCN1Cc2cc(F)ccc2-c2ccc(C[C@H](C#N)NC(=O)C3(N)CCOCC3)cc2C1=O
InChIInChI=1S/C24H25FN4O3/c1-29-14-16-12-17(25)3-5-19(16)20-4-2-15(11-21(20)22(29)30)10-18(13-26)28-23(31)24(27)6-8-32-9-7-24/h2-5,11-12,18H,6-10,14,27H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyWNZSSAYWRPVKLK-GOSISDBHSA-N
MW436.49 g/mol
LogP2.14
Rot. Bonds4

About 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide

4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide (PubChem CID 171048823) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide
PubChem CID171048823
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide
SMILESCN1Cc2cc(F)ccc2-c2ccc(C[C@H](C#N)NC(=O)C3(N)CCOCC3)cc2C1=O
InChIInChI=1S/C24H25FN4O3/c1-29-14-16-12-17(25)3-5-19(16)20-4-2-15(11-21(20)22(29)30)10-18(13-26)28-23(31)24(27)6-8-32-9-7-24/h2-5,11-12,18H,6-10,14,27H2,1H3,(H,28,31)/t18-/m1/s1
InChIKeyWNZSSAYWRPVKLK-GOSISDBHSA-N
XLogP2.14
TPSA108.45 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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide (CID 171048823) is 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide is CN1Cc2cc(F)ccc2-c2ccc(C[C@H](C#N)NC(=O)C3(N)CCOCC3)cc2C1=O.
What is the InChIKey of 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide?
The InChIKey is WNZSSAYWRPVKLK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-29-14-16-12-17(25)3-5-19(16)20-4-2-15(11-21(20)22(29)30)10-18(13-26)28-23(31)24(27)6-8-32-9-7-24/h2-5,11-12,18H,6-10,14,27H2,1H3,(H,28,31)/t18-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide?
4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 171048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).