4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine

C33H30F2N12O3 — CID 158048710

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@H](CF)n1cnnc1-2.O=C(Nc1cccc2c1OC[C@H](CF)n1nnnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIInChI=1S/C22H19FN8O2.C11H11FN4O/c23-9-15-11-33-20-16(21-27-28-29-31(15)21)2-1-3-17(20)26-22(32)18-8-14(6-7-24-18)30-10-19(25-12-30)13-4-5-13;12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-8,10,12-13,15H,4-5,9,11H2,(H,26,32);1-3,6-7H,4-5,13H2/t15-;7-/m00/s1
InChIKeyFJFJKVNEPLPBFY-KAPWEDPBSA-N
MW680.68 g/mol
LogP4.38
Rot. Bonds6

About 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine

4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine (PubChem CID 158048710) has the molecular formula C33H30F2N12O3 and a molecular weight of 680.68 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
PubChem CID158048710
Molecular FormulaC33H30F2N12O3
Molecular Weight680.68 g/mol
Exact Mass680.25
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@H](CF)n1cnnc1-2.O=C(Nc1cccc2c1OC[C@H](CF)n1nnnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIInChI=1S/C22H19FN8O2.C11H11FN4O/c23-9-15-11-33-20-16(21-27-28-29-31(15)21)2-1-3-17(20)26-22(32)18-8-14(6-7-24-18)30-10-19(25-12-30)13-4-5-13;12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-8,10,12-13,15H,4-5,9,11H2,(H,26,32);1-3,6-7H,4-5,13H2/t15-;7-/m00/s1
InChIKeyFJFJKVNEPLPBFY-KAPWEDPBSA-N
XLogP4.38
TPSA178.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine with MolForge

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Related Compounds

4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
CID 139581298
4-(4-cyclopropylimidazol-1-yl)-N-[5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
CID 153439774
N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide
CID 153439763
4-(4-cyclopropylimidazol-1-yl)-N-[5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
CID 161018380
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
CID 139581355
4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
CID 139581353
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
CID 139581198
[8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite
CID 153353105
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane
CID 157263686
N-[(5R)-5-cyclopropyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
CID 139581271
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
CID 161018383
4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-yl-N-(5H-tetrazolo[1,5-c][1,3]benzoxazin-7-yl)pyridine-2-carboxamide
CID 159587221

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine (CID 158048710) is 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine is Nc1cccc2c1OC[C@H](CF)n1cnnc1-2.O=C(Nc1cccc2c1OC[C@H](CF)n1nnnc1-2)c1cc(-n2cnc(C3CC3)c2)ccn1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The InChIKey is FJFJKVNEPLPBFY-KAPWEDPBSA-N. The full InChI is InChI=1S/C22H19FN8O2.C11H11FN4O/c23-9-15-11-33-20-16(21-27-28-29-31(15)21)2-1-3-17(20)26-22(32)18-8-14(6-7-24-18)30-10-19(25-12-30)13-4-5-13;12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-8,10,12-13,15H,4-5,9,11H2,(H,26,32);1-3,6-7H,4-5,13H2/t15-;7-/m00/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine has a molecular weight of 680.68 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide;(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine is sourced from PubChem (CID 158048710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).