8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine

C31H33N5O — CID 156733993

IUPAC8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
SMILESc1cc(-c2ccc3c(c2)NCCO3)c2nc(Nc3ccc4c(c3)CC[C@@H](N3CCCC3)CC4)ncc2c1
InChIInChI=1S/C31H33N5O/c1-2-16-36(15-1)26-11-7-21-6-10-25(18-22(21)8-12-26)34-31-33-20-24-4-3-5-27(30(24)35-31)23-9-13-29-28(19-23)32-14-17-37-29/h3-6,9-10,13,18-20,26,32H,1-2,7-8,11-12,14-17H2,(H,33,34,35)/t26-/m0/s1
InChIKeyIXDWLDHYKQAIJT-SANMLTNESA-N
MW491.64 g/mol
LogP6.19
Rot. Bonds4

About 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine

8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine (PubChem CID 156733993) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
PubChem CID156733993
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
SMILESc1cc(-c2ccc3c(c2)NCCO3)c2nc(Nc3ccc4c(c3)CC[C@@H](N3CCCC3)CC4)ncc2c1
InChIInChI=1S/C31H33N5O/c1-2-16-36(15-1)26-11-7-21-6-10-25(18-22(21)8-12-26)34-31-33-20-24-4-3-5-27(30(24)35-31)23-9-13-29-28(19-23)32-14-17-37-29/h3-6,9-10,13,18-20,26,32H,1-2,7-8,11-12,14-17H2,(H,33,34,35)/t26-/m0/s1
InChIKeyIXDWLDHYKQAIJT-SANMLTNESA-N
XLogP6.19
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?
The IUPAC name of 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine (CID 156733993) is 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine.
What is the SMILES notation for 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?
The canonical SMILES for 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine is c1cc(-c2ccc3c(c2)NCCO3)c2nc(Nc3ccc4c(c3)CC[C@@H](N3CCCC3)CC4)ncc2c1.
What is the InChIKey of 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?
The InChIKey is IXDWLDHYKQAIJT-SANMLTNESA-N. The full InChI is InChI=1S/C31H33N5O/c1-2-16-36(15-1)26-11-7-21-6-10-25(18-22(21)8-12-26)34-31-33-20-24-4-3-5-27(30(24)35-31)23-9-13-29-28(19-23)32-14-17-37-29/h3-6,9-10,13,18-20,26,32H,1-2,7-8,11-12,14-17H2,(H,33,34,35)/t26-/m0/s1.
What are the key properties of 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?
8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine has a molecular weight of 491.64 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine is sourced from PubChem (CID 156733993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).