8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

C26H31FN6O3S — CID 45376577

IUPAC8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)CC1
InChIInChI=1S/C26H31FN6O3S/c27-18-7-5-17(6-8-18)16-30-26(34)24-23(31-20-11-9-19(28)10-12-20)22-21(4-3-13-29-22)25(32-24)33-14-1-2-15-37(33,35)36/h3-8,13,19-20,31H,1-2,9-12,14-16,28H2,(H,30,34)
InChIKeyLNHVDGNAKJARCL-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.31
Rot. Bonds6

About 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376577) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376577
Molecular FormulaC26H31FN6O3S
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)CC1
InChIInChI=1S/C26H31FN6O3S/c27-18-7-5-17(6-8-18)16-30-26(34)24-23(31-20-11-9-19(28)10-12-20)22-21(4-3-13-29-22)25(32-24)33-14-1-2-15-37(33,35)36/h3-8,13,19-20,31H,1-2,9-12,14-16,28H2,(H,30,34)
InChIKeyLNHVDGNAKJARCL-UHFFFAOYSA-N
XLogP3.31
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376577) is 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is NC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)CC1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is LNHVDGNAKJARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3S/c27-18-7-5-17(6-8-18)16-30-26(34)24-23(31-20-11-9-19(28)10-12-20)22-21(4-3-13-29-22)25(32-24)33-14-1-2-15-37(33,35)36/h3-8,13,19-20,31H,1-2,9-12,14-16,28H2,(H,30,34).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminocyclohexyl)amino]-5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).