4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide

C22H20N8O2 — CID 139581353

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESC[C@@H]1Cn2nnnc2-c2cccc(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)c2O1
InChIInChI=1S/C22H20N8O2/c1-13-10-30-21(26-27-28-30)16-3-2-4-17(20(16)32-13)25-22(31)18-9-15(7-8-23-18)29-11-19(24-12-29)14-5-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,31)/t13-/m1/s1
InChIKeyKBHCENXMZDQKBI-CYBMUJFWSA-N
MW428.46 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide (PubChem CID 139581353) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
PubChem CID139581353
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESC[C@@H]1Cn2nnnc2-c2cccc(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)c2O1
InChIInChI=1S/C22H20N8O2/c1-13-10-30-21(26-27-28-30)16-3-2-4-17(20(16)32-13)25-22(31)18-9-15(7-8-23-18)29-11-19(24-12-29)14-5-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,31)/t13-/m1/s1
InChIKeyKBHCENXMZDQKBI-CYBMUJFWSA-N
XLogP2.83
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(hydroxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
CID 161018380
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-[(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
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
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
CID 139581301
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-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
CID 139581355
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 66851754
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 58102989

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 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) is 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is C[C@@H]1Cn2nnnc2-c2cccc(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)c2O1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The InChIKey is KBHCENXMZDQKBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-13-10-30-21(26-27-28-30)16-3-2-4-17(20(16)32-13)25-22(31)18-9-15(7-8-23-18)29-11-19(24-12-29)14-5-6-14/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,25,31)/t13-/m1/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).