1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea

C25H27F2N7O3 — CID 146488641

IUPAC1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@H](F)C1
InChIInChI=1S/C25H27F2N7O3/c1-12-16(9-31-24-23(12)29-4-6-37-24)15-7-14-8-20(30-10-17(14)22(28)21(15)27)33-25(36)32-19-3-5-34(13(2)35)11-18(19)26/h7-10,18-19,29H,3-6,11,28H2,1-2H3,(H2,30,32,33,36)/t18-,19+/m1/s1
InChIKeyPVLDZLAEGSYATH-MOPGFXCFSA-N
MW511.53 g/mol
LogP3.21
Rot. Bonds3

About 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea

1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea (PubChem CID 146488641) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
PubChem CID146488641
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC Name1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@H](F)C1
InChIInChI=1S/C25H27F2N7O3/c1-12-16(9-31-24-23(12)29-4-6-37-24)15-7-14-8-20(30-10-17(14)22(28)21(15)27)33-25(36)32-19-3-5-34(13(2)35)11-18(19)26/h7-10,18-19,29H,3-6,11,28H2,1-2H3,(H2,30,32,33,36)/t18-,19+/m1/s1
InChIKeyPVLDZLAEGSYATH-MOPGFXCFSA-N
XLogP3.21
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The IUPAC name of 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea (CID 146488641) is 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea is CC(=O)N1CC[C@H](NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
The InChIKey is PVLDZLAEGSYATH-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-12-16(9-31-24-23(12)29-4-6-37-24)15-7-14-8-20(30-10-17(14)22(28)21(15)27)33-25(36)32-19-3-5-34(13(2)35)11-18(19)26/h7-10,18-19,29H,3-6,11,28H2,1-2H3,(H2,30,32,33,36)/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea?
1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea has a molecular weight of 511.53 g/mol, XLogP of 3.21, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]-3-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]urea is sourced from PubChem (CID 146488641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).