N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C21H31ClFN7O4 — CID 143803904

IUPACN-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)CC(CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCN3CCOC[C@@H]3C2)c1F
InChIInChI=1S/C21H31ClFN7O4/c22-21-24-18(17(23)19(25-21)29-6-5-28-7-8-34-12-16(28)11-29)26-27-20(32)15(10-30(33)13-31)9-14-3-1-2-4-14/h13-16,33H,1-12H2,(H,27,32)(H,24,25,26)/t15?,16-/m0/s1
InChIKeyPJMZZEMIDJYUMP-LYKKTTPLSA-N
MW499.98 g/mol
LogP1.28
Rot. Bonds9

About N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 143803904) has the molecular formula C21H31ClFN7O4 and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID143803904
Molecular FormulaC21H31ClFN7O4
Molecular Weight499.98 g/mol
Exact Mass499.21
IUPAC NameN-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)CC(CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCN3CCOC[C@@H]3C2)c1F
InChIInChI=1S/C21H31ClFN7O4/c22-21-24-18(17(23)19(25-21)29-6-5-28-7-8-34-12-16(28)11-29)26-27-20(32)15(10-30(33)13-31)9-14-3-1-2-4-14/h13-16,33H,1-12H2,(H,27,32)(H,24,25,26)/t15?,16-/m0/s1
InChIKeyPJMZZEMIDJYUMP-LYKKTTPLSA-N
XLogP1.28
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 143803904) is N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is O=CN(O)CC(CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCN3CCOC[C@@H]3C2)c1F.
What is the InChIKey of N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is PJMZZEMIDJYUMP-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H31ClFN7O4/c22-21-24-18(17(23)19(25-21)29-6-5-28-7-8-34-12-16(28)11-29)26-27-20(32)15(10-30(33)13-31)9-14-3-1-2-4-14/h13-16,33H,1-12H2,(H,27,32)(H,24,25,26)/t15?,16-/m0/s1.
What are the key properties of N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 499.98 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 143803904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).