(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C25H30FN7O3 — CID 146463772

IUPAC(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(C)CCN(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H30FN7O3/c1-14-18(10-30-24-23(14)28-4-7-35-24)17-8-15-9-20(29-11-19(15)22(27)21(17)26)31-25(34)36-16-12-32(2)5-6-33(3)13-16/h8-11,16,28H,4-7,12-13,27H2,1-3H3,(H,29,31,34)
InChIKeyGETBGYVHBPDCBB-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.93
Rot. Bonds3

About (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463772) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID146463772
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CN(C)CCN(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H30FN7O3/c1-14-18(10-30-24-23(14)28-4-7-35-24)17-8-15-9-20(29-11-19(15)22(27)21(17)26)31-25(34)36-16-12-32(2)5-6-33(3)13-16/h8-11,16,28H,4-7,12-13,27H2,1-3H3,(H,29,31,34)
InChIKeyGETBGYVHBPDCBB-UHFFFAOYSA-N
XLogP2.93
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146463772) is (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CN(C)CCN(C)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The InChIKey is GETBGYVHBPDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-14-18(10-30-24-23(14)28-4-7-35-24)17-8-15-9-20(29-11-19(15)22(27)21(17)26)31-25(34)36-16-12-32(2)5-6-33(3)13-16/h8-11,16,28H,4-7,12-13,27H2,1-3H3,(H,29,31,34).
What are the key properties of (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
(1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 495.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-1,4-diazepan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).