1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide

C27H32BrN7O2 — CID 67139893

IUPAC1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2Cc1cn[nH]n1
InChIInChI=1S/C27H31N7O2.BrH/c1-27(2,3)20-10-18(11-22-25(20)36-9-8-33(22)14-19-12-29-32-31-19)23(35)15-34-13-17-6-7-21(16-4-5-16)30-24(17)26(34)28;/h6-7,10-12,16,28H,4-5,8-9,13-15H2,1-3H3,(H,29,31,32);1H/b28-26+;
InChIKeyKMLYMPJPOHUILS-GEHDOLFLSA-N
MW566.50 g/mol
LogP4.38
Rot. Bonds6

About 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide

1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (PubChem CID 67139893) has the molecular formula C27H32BrN7O2 and a molecular weight of 566.50 g/mol. Its IUPAC name is 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
PubChem CID67139893
Molecular FormulaC27H32BrN7O2
Molecular Weight566.50 g/mol
Exact Mass565.18
IUPAC Name1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2Cc1cn[nH]n1
InChIInChI=1S/C27H31N7O2.BrH/c1-27(2,3)20-10-18(11-22-25(20)36-9-8-33(22)14-19-12-29-32-31-19)23(35)15-34-13-17-6-7-21(16-4-5-16)30-24(17)26(34)28;/h6-7,10-12,16,28H,4-5,8-9,13-15H2,1-3H3,(H,29,31,32);1H/b28-26+;
InChIKeyKMLYMPJPOHUILS-GEHDOLFLSA-N
XLogP4.38
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?
The IUPAC name of 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (CID 67139893) is 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?
The canonical SMILES for 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is Br.[H]/N=C1\c2nc(C3CC3)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2Cc1cn[nH]n1.
What is the InChIKey of 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?
The InChIKey is KMLYMPJPOHUILS-GEHDOLFLSA-N. The full InChI is InChI=1S/C27H31N7O2.BrH/c1-27(2,3)20-10-18(11-22-25(20)36-9-8-33(22)14-19-12-29-32-31-19)23(35)15-34-13-17-6-7-21(16-4-5-16)30-24(17)26(34)28;/h6-7,10-12,16,28H,4-5,8-9,13-15H2,1-3H3,(H,29,31,32);1H/b28-26+;.
What are the key properties of 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?
1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide has a molecular weight of 566.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-tert-butyl-4-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is sourced from PubChem (CID 67139893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).