1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine

C30H38FN5O — CID 159165985

IUPAC1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(-c2cc(Cc3ccc(N4CCC(N(C)C)CC4)nc3)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C30H38FN5O/c1-20(2)36-12-13-37-30-21(3)14-23(16-28(30)36)26-17-24(32-19-27(26)31)15-22-6-7-29(33-18-22)35-10-8-25(9-11-35)34(4)5/h6-7,14,16-20,25H,8-13,15H2,1-5H3
InChIKeyKLBPVNFJFADLMN-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.32
Rot. Bonds6

About 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine

1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 159165985) has the molecular formula C30H38FN5O and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine
PubChem CID159165985
Molecular FormulaC30H38FN5O
Molecular Weight503.67 g/mol
Exact Mass503.31
IUPAC Name1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(-c2cc(Cc3ccc(N4CCC(N(C)C)CC4)nc3)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C30H38FN5O/c1-20(2)36-12-13-37-30-21(3)14-23(16-28(30)36)26-17-24(32-19-27(26)31)15-22-6-7-29(33-18-22)35-10-8-25(9-11-35)34(4)5/h6-7,14,16-20,25H,8-13,15H2,1-5H3
InChIKeyKLBPVNFJFADLMN-UHFFFAOYSA-N
XLogP5.32
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine (CID 159165985) is 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine is Cc1cc(-c2cc(Cc3ccc(N4CCC(N(C)C)CC4)nc3)ncc2F)cc2c1OCCN2C(C)C.
What is the InChIKey of 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is KLBPVNFJFADLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O/c1-20(2)36-12-13-37-30-21(3)14-23(16-28(30)36)26-17-24(32-19-27(26)31)15-22-6-7-29(33-18-22)35-10-8-25(9-11-35)34(4)5/h6-7,14,16-20,25H,8-13,15H2,1-5H3.
What are the key properties of 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine?
1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 503.67 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-fluoro-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]methyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 159165985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).