N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C24H38FN7O3 — CID 87210436

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C3CCCCC32)n1
InChIInChI=1S/C24H38FN7O3/c1-16-26-22(28-29-24(34)18(14-31(35)15-33)13-17-7-3-4-8-17)21(25)23(27-16)32-12-11-30(2)19-9-5-6-10-20(19)32/h15,17-20,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t18-,19?,20?/m1/s1
InChIKeyOYNCSZCGLPFAKM-XEVCZEQESA-N
MW491.61 g/mol
LogP2.47
Rot. Bonds9

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210436) has the molecular formula C24H38FN7O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210436
Molecular FormulaC24H38FN7O3
Molecular Weight491.61 g/mol
Exact Mass491.30
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C3CCCCC32)n1
InChIInChI=1S/C24H38FN7O3/c1-16-26-22(28-29-24(34)18(14-31(35)15-33)13-17-7-3-4-8-17)21(25)23(27-16)32-12-11-30(2)19-9-5-6-10-20(19)32/h15,17-20,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t18-,19?,20?/m1/s1
InChIKeyOYNCSZCGLPFAKM-XEVCZEQESA-N
XLogP2.47
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210436) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C3CCCCC32)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is OYNCSZCGLPFAKM-XEVCZEQESA-N. The full InChI is InChI=1S/C24H38FN7O3/c1-16-26-22(28-29-24(34)18(14-31(35)15-33)13-17-7-3-4-8-17)21(25)23(27-16)32-12-11-30(2)19-9-5-6-10-20(19)32/h15,17-20,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t18-,19?,20?/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 491.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).