[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate

C19H24N4O4 — CID 90082686

IUPAC[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(Cn2nnc3c2[C@]2(CC[C@H]3OC(=O)NC(C)C)CO2)cc1
InChIInChI=1S/C19H24N4O4/c1-12(2)20-18(24)27-15-8-9-19(11-26-19)17-16(15)21-22-23(17)10-13-4-6-14(25-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)/t15-,19+/m1/s1
InChIKeyDRCAZLUXFADXPC-BEFAXECRSA-N
MW372.43 g/mol
LogP2.53
Rot. Bonds5

About [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate

[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate (PubChem CID 90082686) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate
PubChem CID90082686
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate
SMILESCOc1ccc(Cn2nnc3c2[C@]2(CC[C@H]3OC(=O)NC(C)C)CO2)cc1
InChIInChI=1S/C19H24N4O4/c1-12(2)20-18(24)27-15-8-9-19(11-26-19)17-16(15)21-22-23(17)10-13-4-6-14(25-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)/t15-,19+/m1/s1
InChIKeyDRCAZLUXFADXPC-BEFAXECRSA-N
XLogP2.53
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate
CID 123732895
[(4S,7R)-1-benzylspiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] benzoate
CID 118987455
[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
CID 144590837
N-cyclohexyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 46640192
[(1R)-2-amino-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methylamino]cyclohex-2-en-1-yl] N-propan-2-ylcarbamate
CID 144590707
5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 138631228
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
1-[(4-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
CID 51361839
methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate
CID 67023050
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46639941
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323

Frequently Asked Questions

What is the IUPAC name of [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate (CID 90082686) is [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate is COc1ccc(Cn2nnc3c2[C@]2(CC[C@H]3OC(=O)NC(C)C)CO2)cc1.
What is the InChIKey of [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate?
The InChIKey is DRCAZLUXFADXPC-BEFAXECRSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12(2)20-18(24)27-15-8-9-19(11-26-19)17-16(15)21-22-23(17)10-13-4-6-14(25-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)/t15-,19+/m1/s1.
What are the key properties of [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate?
[(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate has a molecular weight of 372.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R)-1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 90082686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).