8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C25H28ClF2N5O4 — CID 44529726

IUPAC8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3C[C@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C25H27F2N5O4.ClH/c1-35-23-3-2-19-24(31-23)16(18(27)10-29-19)4-5-32-11-15(21(33)12-32)9-28-8-14-6-17(26)25-20(7-14)30-22(34)13-36-25;/h2-3,6-7,10,15,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,34);1H/t15-,21+;/m0./s1
InChIKeyLIOUEPWFPITQET-QWABXWKJSA-N
MW535.98 g/mol
LogP2.29
Rot. Bonds8

About 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 44529726) has the molecular formula C25H28ClF2N5O4 and a molecular weight of 535.98 g/mol. Its IUPAC name is 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID44529726
Molecular FormulaC25H28ClF2N5O4
Molecular Weight535.98 g/mol
Exact Mass535.18
IUPAC Name8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3C[C@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C25H27F2N5O4.ClH/c1-35-23-3-2-19-24(31-23)16(18(27)10-29-19)4-5-32-11-15(21(33)12-32)9-28-8-14-6-17(26)25-20(7-14)30-22(34)13-36-25;/h2-3,6-7,10,15,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,34);1H/t15-,21+;/m0./s1
InChIKeyLIOUEPWFPITQET-QWABXWKJSA-N
XLogP2.29
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 44529726) is 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)[C@H](O)C3)c2n1.Cl.
What is the InChIKey of 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is LIOUEPWFPITQET-QWABXWKJSA-N. The full InChI is InChI=1S/C25H27F2N5O4.ClH/c1-35-23-3-2-19-24(31-23)16(18(27)10-29-19)4-5-32-11-15(21(33)12-32)9-28-8-14-6-17(26)25-20(7-14)30-22(34)13-36-25;/h2-3,6-7,10,15,21,28,33H,4-5,8-9,11-13H2,1H3,(H,30,34);1H/t15-,21+;/m0./s1.
What are the key properties of 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 535.98 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[[[(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 44529726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).