4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide

C34H45FN4O3 — CID 123757994

IUPAC4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(C2Cc3cc(CN4CCC(C(C)(C)O)C4)ccc3N=C2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H45FN4O3/c1-21(2)36-32(40)24-8-6-23(7-9-24)29-18-26-17-22(19-39-16-15-27(20-39)34(3,4)42)5-14-30(26)37-31(29)38-33(41)25-10-12-28(35)13-11-25/h5,10-14,17,21,23-24,27,29,42H,6-9,15-16,18-20H2,1-4H3,(H,36,40)(H,37,38,41)
InChIKeyVQJRSMOMRCZHIK-UHFFFAOYSA-N
MW576.76 g/mol
LogP5.38
Rot. Bonds7

About 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide

4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide (PubChem CID 123757994) has the molecular formula C34H45FN4O3 and a molecular weight of 576.76 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide
PubChem CID123757994
Molecular FormulaC34H45FN4O3
Molecular Weight576.76 g/mol
Exact Mass576.35
IUPAC Name4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(C2Cc3cc(CN4CCC(C(C)(C)O)C4)ccc3N=C2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H45FN4O3/c1-21(2)36-32(40)24-8-6-23(7-9-24)29-18-26-17-22(19-39-16-15-27(20-39)34(3,4)42)5-14-30(26)37-31(29)38-33(41)25-10-12-28(35)13-11-25/h5,10-14,17,21,23-24,27,29,42H,6-9,15-16,18-20H2,1-4H3,(H,36,40)(H,37,38,41)
InChIKeyVQJRSMOMRCZHIK-UHFFFAOYSA-N
XLogP5.38
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide with MolForge

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Related Compounds

3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-phenylpropyl)-N-prop-2-enyl-4H-quinazoline-7-carboxamide
CID 45488643
6-(4-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]-2-propan-2-ylquinazolin-4-one
CID 69580502
6-(4-Fluorophenyl)-3-(piperidin-3-ylmethyl)-2-propan-2-ylquinazolin-4-one
CID 69580504
N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide
CID 123160955
3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-6-(4-fluorophenyl)quinazolin-4(3H)-one
CID 137021902
4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146959510
triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
CID 147742732
N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
CID 147897965
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 148278650
4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148573119
4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148599316
3-cyano-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148616023

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide (CID 123757994) is 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide is CC(C)NC(=O)C1CCC(C2Cc3cc(CN4CCC(C(C)(C)O)C4)ccc3N=C2NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide?
The InChIKey is VQJRSMOMRCZHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O3/c1-21(2)36-32(40)24-8-6-23(7-9-24)29-18-26-17-22(19-39-16-15-27(20-39)34(3,4)42)5-14-30(26)37-31(29)38-33(41)25-10-12-28(35)13-11-25/h5,10-14,17,21,23-24,27,29,42H,6-9,15-16,18-20H2,1-4H3,(H,36,40)(H,37,38,41).
What are the key properties of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide?
4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide has a molecular weight of 576.76 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3,4-dihydroquinolin-2-yl]benzamide is sourced from PubChem (CID 123757994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).