(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide

C27H26ClN7O3 — CID 161363863

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCCO3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H26ClN7O3/c1-18-3-5-19(6-4-18)13-25(36)23(15-22-16-27-34(31-22)11-2-12-38-27)30-26(37)10-7-20-14-21(28)8-9-24(20)35-17-29-32-33-35/h3-10,14,16-17,23H,2,11-13,15H2,1H3,(H,30,37)/b10-7+/t23-/m0/s1
InChIKeyGJTNBRJDJRHTNM-KXOMFBTKSA-N
MW532.00 g/mol
LogP3.16
Rot. Bonds9

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide (PubChem CID 161363863) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
PubChem CID161363863
Molecular FormulaC27H26ClN7O3
Molecular Weight532.00 g/mol
Exact Mass531.18
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCCO3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C27H26ClN7O3/c1-18-3-5-19(6-4-18)13-25(36)23(15-22-16-27-34(31-22)11-2-12-38-27)30-26(37)10-7-20-14-21(28)8-9-24(20)35-17-29-32-33-35/h3-10,14,16-17,23H,2,11-13,15H2,1H3,(H,30,37)/b10-7+/t23-/m0/s1
InChIKeyGJTNBRJDJRHTNM-KXOMFBTKSA-N
XLogP3.16
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide (CID 161363863) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)[C@H](Cc2cc3n(n2)CCCO3)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The InChIKey is GJTNBRJDJRHTNM-KXOMFBTKSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-18-3-5-19(6-4-18)13-25(36)23(15-22-16-27-34(31-22)11-2-12-38-27)30-26(37)10-7-20-14-21(28)8-9-24(20)35-17-29-32-33-35/h3-10,14,16-17,23H,2,11-13,15H2,1H3,(H,30,37)/b10-7+/t23-/m0/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide has a molecular weight of 532.00 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide is sourced from PubChem (CID 161363863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).