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

C38H49FN4O4 — CID 155147132

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C38H49FN4O4/c1-7-42(28-10-14-46-15-11-28)32-20-29(27-8-9-31-33(19-27)43(23(2)3)22-38(31)12-16-47-17-13-38)35(39)34(26(32)6)37(45)40-21-30-24(4)18-25(5)41-36(30)44/h8-9,18-20,23,28H,7,10-17,21-22H2,1-6H3,(H,40,45)(H,41,44)
InChIKeyBYIZAIHJJKMOLW-UHFFFAOYSA-N
MW644.83 g/mol
LogP6.32
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (PubChem CID 155147132) 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-propan-2-ylspiro[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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
PubChem CID155147132
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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C38H49FN4O4/c1-7-42(28-10-14-46-15-11-28)32-20-29(27-8-9-31-33(19-27)43(23(2)3)22-38(31)12-16-47-17-13-38)35(39)34(26(32)6)37(45)40-21-30-24(4)18-25(5)41-36(30)44/h8-9,18-20,23,28H,7,10-17,21-22H2,1-6H3,(H,40,45)(H,41,44)
InChIKeyBYIZAIHJJKMOLW-UHFFFAOYSA-N
XLogP6.32
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

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

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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
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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-propan-2-ylspiro[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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide (CID 155147132) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[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-propan-2-ylspiro[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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is CCN(c1cc(-c2ccc3c(c2)N(C(C)C)CC32CCOCC2)c(F)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide?
The InChIKey is BYIZAIHJJKMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN4O4/c1-7-42(28-10-14-46-15-11-28)32-20-29(27-8-9-31-33(19-27)43(23(2)3)22-38(31)12-16-47-17-13-38)35(39)34(26(32)6)37(45)40-21-30-24(4)18-25(5)41-36(30)44/h8-9,18-20,23,28H,7,10-17,21-22H2,1-6H3,(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-propan-2-ylspiro[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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide has a molecular weight of 644.83 g/mol, XLogP of 6.32, 8 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-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide is sourced from PubChem (CID 155147132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).