7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C38H39FN4O2 — CID 163970450

IUPAC7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(-c3ccc(-c4c(-c5ccc6c(c5)OCCN6C)ncc5c4ccn5CC4CCCCC4)cc3F)ccc21
InChIInChI=1S/C38H39FN4O2/c1-41-16-18-44-35-21-26(9-12-32(35)41)29-11-8-27(20-31(29)39)37-30-14-15-43(24-25-6-4-3-5-7-25)34(30)23-40-38(37)28-10-13-33-36(22-28)45-19-17-42(33)2/h8-15,20-23,25H,3-7,16-19,24H2,1-2H3
InChIKeyJXOXKLYOBLERES-UHFFFAOYSA-N
MW602.75 g/mol
LogP8.41
Rot. Bonds5

About 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 163970450) has the molecular formula C38H39FN4O2 and a molecular weight of 602.75 g/mol. Its IUPAC name is 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID163970450
Molecular FormulaC38H39FN4O2
Molecular Weight602.75 g/mol
Exact Mass602.31
IUPAC Name7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(-c3ccc(-c4c(-c5ccc6c(c5)OCCN6C)ncc5c4ccn5CC4CCCCC4)cc3F)ccc21
InChIInChI=1S/C38H39FN4O2/c1-41-16-18-44-35-21-26(9-12-32(35)41)29-11-8-27(20-31(29)39)37-30-14-15-43(24-25-6-4-3-5-7-25)34(30)23-40-38(37)28-10-13-33-36(22-28)45-19-17-42(33)2/h8-15,20-23,25H,3-7,16-19,24H2,1-2H3
InChIKeyJXOXKLYOBLERES-UHFFFAOYSA-N
XLogP8.41
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

8-[[1-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]quinoline
CID 145993203
US11168082, Cpd. No. 98
CID 142474942
3-[4-[3-(4-Fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
CID 118707958
3-[4-[3-(4-Methoxyphenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
CID 118707959
1-Methyl-3-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707960
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-2-(3-methoxybenzyl)-3-methylquinoline
CID 67284688
US11168082, Cpd. No. 36
CID 142474971
4,4-Dimethyl-1-[2-(1-pyridin-3-ylindol-5-yl)oxyethyl]-2,3-dihydroquinoline
CID 137634673
2-Fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474965
2-Fluoro-4-[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474985
4-[5-(4-Methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-[(4-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474989
4-[2-Fluoro-4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]phenyl]morpholine
CID 177650901

Frequently Asked Questions

What is the IUPAC name of 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 163970450) is 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(-c3ccc(-c4c(-c5ccc6c(c5)OCCN6C)ncc5c4ccn5CC4CCCCC4)cc3F)ccc21.
What is the InChIKey of 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JXOXKLYOBLERES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O2/c1-41-16-18-44-35-21-26(9-12-32(35)41)29-11-8-27(20-31(29)39)37-30-14-15-43(24-25-6-4-3-5-7-25)34(30)23-40-38(37)28-10-13-33-36(22-28)45-19-17-42(33)2/h8-15,20-23,25H,3-7,16-19,24H2,1-2H3.
What are the key properties of 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 602.75 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(cyclohexylmethyl)-4-[3-fluoro-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 163970450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).