N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide

C38H49FN4O4 — CID 155152895

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCCN1CC2(CCOCC2)c2ccc(-c3cc(N(CC)C4CCOCC4)c(C)c(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3F)cc21
InChIInChI=1S/C38H49FN4O4/c1-6-14-42-23-38(12-17-47-18-13-38)31-9-8-27(20-33(31)42)29-21-32(43(7-2)28-10-15-46-16-11-28)26(5)34(35(29)39)37(45)40-22-30-24(3)19-25(4)41-36(30)44/h8-9,19-21,28H,6-7,10-18,22-23H2,1-5H3,(H,40,45)(H,41,44)
InChIKeyHYEYBCNYSPSJNL-UHFFFAOYSA-N
MW644.83 g/mol
LogP6.32
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (PubChem CID 155152895) has the molecular formula C38H49FN4O4 and a molecular weight of 644.83 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
PubChem CID155152895
Molecular FormulaC38H49FN4O4
Molecular Weight644.83 g/mol
Exact Mass644.37
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCCN1CC2(CCOCC2)c2ccc(-c3cc(N(CC)C4CCOCC4)c(C)c(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3F)cc21
InChIInChI=1S/C38H49FN4O4/c1-6-14-42-23-38(12-17-47-18-13-38)31-9-8-27(20-33(31)42)29-21-32(43(7-2)28-10-15-46-16-11-28)26(5)34(35(29)39)37(45)40-22-30-24(3)19-25(4)41-36(30)44/h8-9,19-21,28H,6-7,10-18,22-23H2,1-5H3,(H,40,45)(H,41,44)
InChIKeyHYEYBCNYSPSJNL-UHFFFAOYSA-N
XLogP6.32
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide with MolForge

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Related Compounds

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CID 118095629
N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-N-ethyloxane-4-carboxamide
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Sklb-03220
CID 167312367
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-1-propan-2-yl-2,3-dihydroindole-4-carboxamide
CID 134134857
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-1-(oxan-4-yl)-2,3-dihydroindole-4-carboxamide
CID 134137113
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-1-(oxan-4-yl)-2,3-dihydroindole-4-carboxamide
CID 134143634
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 135564171
3-[ethyl(oxan-4-yl)amino]-5-[(E)-2-[3-fluoro-4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethenyl]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 156009836
5-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 156011534

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (CID 155152895) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is CCCN1CC2(CCOCC2)c2ccc(-c3cc(N(CC)C4CCOCC4)c(C)c(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3F)cc21.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?
The InChIKey is HYEYBCNYSPSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN4O4/c1-6-14-42-23-38(12-17-47-18-13-38)31-9-8-27(20-33(31)42)29-21-32(43(7-2)28-10-15-46-16-11-28)26(5)34(35(29)39)37(45)40-22-30-24(3)19-25(4)41-36(30)44/h8-9,19-21,28H,6-7,10-18,22-23H2,1-5H3,(H,40,45)(H,41,44).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide has a molecular weight of 644.83 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is sourced from PubChem (CID 155152895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).