7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

C29H32FN7O — CID 163290846

IUPAC7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCC(C)O2
InChIInChI=1S/C29H32FN7O/c1-15(2)37-8-7-18-5-6-20(9-19(18)14-37)35-29-34-13-23-24(36-29)10-21(25(30)26(23)31)22-12-33-28-27(17(22)4)32-11-16(3)38-28/h5-6,9-10,12-13,15-16,32H,7-8,11,14,31H2,1-4H3,(H,34,35,36)
InChIKeyRKTMKSARXKXGFO-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.42
Rot. Bonds4

About 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (PubChem CID 163290846) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
PubChem CID163290846
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC Name7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCC(C)O2
InChIInChI=1S/C29H32FN7O/c1-15(2)37-8-7-18-5-6-20(9-19(18)14-37)35-29-34-13-23-24(36-29)10-21(25(30)26(23)31)22-12-33-28-27(17(22)4)32-11-16(3)38-28/h5-6,9-10,12-13,15-16,32H,7-8,11,14,31H2,1-4H3,(H,34,35,36)
InChIKeyRKTMKSARXKXGFO-UHFFFAOYSA-N
XLogP5.42
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (CID 163290846) is 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCC(C)O2.
What is the InChIKey of 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The InChIKey is RKTMKSARXKXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-15(2)37-8-7-18-5-6-20(9-19(18)14-37)35-29-34-13-23-24(36-29)10-21(25(30)26(23)31)22-12-33-28-27(17(22)4)32-11-16(3)38-28/h5-6,9-10,12-13,15-16,32H,7-8,11,14,31H2,1-4H3,(H,34,35,36).
What are the key properties of 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine has a molecular weight of 513.62 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 163290846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).