(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide

C24H37FN4O3 — CID 154677370

IUPAC(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C24H37FN4O3/c1-16(22(30)24(32)29-13-11-28(2)12-14-29)18-9-10-20(19(25)15-18)27-23(31)21(26)17-7-5-3-4-6-8-17/h9-10,15-17,21-22,30H,3-8,11-14,26H2,1-2H3,(H,27,31)/t16-,21-,22+/m0/s1
InChIKeyMIHMLQUVLNIRFW-WQTXXOFMSA-N
MW448.58 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide

(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide (PubChem CID 154677370) has the molecular formula C24H37FN4O3 and a molecular weight of 448.58 g/mol. Its IUPAC name is (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide
PubChem CID154677370
Molecular FormulaC24H37FN4O3
Molecular Weight448.58 g/mol
Exact Mass448.28
IUPAC Name(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C24H37FN4O3/c1-16(22(30)24(32)29-13-11-28(2)12-14-29)18-9-10-20(19(25)15-18)27-23(31)21(26)17-7-5-3-4-6-8-17/h9-10,15-17,21-22,30H,3-8,11-14,26H2,1-2H3,(H,27,31)/t16-,21-,22+/m0/s1
InChIKeyMIHMLQUVLNIRFW-WQTXXOFMSA-N
XLogP2.30
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide (CID 154677370) is (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide is C[C@@H](c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide?
The InChIKey is MIHMLQUVLNIRFW-WQTXXOFMSA-N. The full InChI is InChI=1S/C24H37FN4O3/c1-16(22(30)24(32)29-13-11-28(2)12-14-29)18-9-10-20(19(25)15-18)27-23(31)21(26)17-7-5-3-4-6-8-17/h9-10,15-17,21-22,30H,3-8,11-14,26H2,1-2H3,(H,27,31)/t16-,21-,22+/m0/s1.
What are the key properties of (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide?
(2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide has a molecular weight of 448.58 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]acetamide is sourced from PubChem (CID 154677370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).