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

C22H20N8O2 — CID 139581298

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESC[C@@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)cccc2-c2nnnn21
InChIInChI=1S/C22H20N8O2/c1-13-11-32-20-16(21-26-27-28-30(13)21)3-2-4-17(20)25-22(31)18-9-15(7-8-23-18)29-10-19(24-12-29)14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,25,31)/t13-/m1/s1
InChIKeyJTOOABURZXVLJG-CYBMUJFWSA-N
MW428.46 g/mol
LogP3.00
Rot. Bonds4

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

4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide (PubChem CID 139581298) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
PubChem CID139581298
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide
SMILESC[C@@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)cccc2-c2nnnn21
InChIInChI=1S/C22H20N8O2/c1-13-11-32-20-16(21-26-27-28-30(13)21)3-2-4-17(20)25-22(31)18-9-15(7-8-23-18)29-10-19(24-12-29)14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,25,31)/t13-/m1/s1
InChIKeyJTOOABURZXVLJG-CYBMUJFWSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-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-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide (CID 139581298) is 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-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-[(5R)-5-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-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is C[C@@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)cccc2-c2nnnn21.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
The InChIKey is JTOOABURZXVLJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-13-11-32-20-16(21-26-27-28-30(13)21)3-2-4-17(20)25-22(31)18-9-15(7-8-23-18)29-10-19(24-12-29)14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,25,31)/t13-/m1/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[(5R)-5-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 3.00, 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-[(5R)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139581298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).