2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane

C40H64FN5O3 — CID 143643089

IUPAC2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
SMILESCCC.CCC=C1CN[C@@H](C)COc2ccccc2CCCNC(=O)C(CN2CCCCC2)NC(=O)CN1.CCCc1ccc(C)cc1F
InChIInChI=1S/C27H43N5O3.C10H13F.C3H8/c1-3-10-23-17-29-21(2)20-35-25-13-6-5-11-22(25)12-9-14-28-27(34)24(31-26(33)18-30-23)19-32-15-7-4-8-16-32;1-3-4-9-6-5-8(2)7-10(9)11;1-3-2/h5-6,10-11,13,21,24,29-30H,3-4,7-9,12,14-20H2,1-2H3,(H,28,34)(H,31,33);5-7H,3-4H2,1-2H3;3H2,1-2H3/t21-,24?;;/m0../s1
InChIKeyIYVDMGDKICWEAI-YVTXPRSQSA-N
MW681.98 g/mol
LogP6.46
Rot. Bonds5

About 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane

2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane (PubChem CID 143643089) has the molecular formula C40H64FN5O3 and a molecular weight of 681.98 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
PubChem CID143643089
Molecular FormulaC40H64FN5O3
Molecular Weight681.98 g/mol
Exact Mass681.50
IUPAC Name2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
SMILESCCC.CCC=C1CN[C@@H](C)COc2ccccc2CCCNC(=O)C(CN2CCCCC2)NC(=O)CN1.CCCc1ccc(C)cc1F
InChIInChI=1S/C27H43N5O3.C10H13F.C3H8/c1-3-10-23-17-29-21(2)20-35-25-13-6-5-11-22(25)12-9-14-28-27(34)24(31-26(33)18-30-23)19-32-15-7-4-8-16-32;1-3-4-9-6-5-8(2)7-10(9)11;1-3-2/h5-6,10-11,13,21,24,29-30H,3-4,7-9,12,14-20H2,1-2H3,(H,28,34)(H,31,33);5-7H,3-4H2,1-2H3;3H2,1-2H3/t21-,24?;;/m0../s1
InChIKeyIYVDMGDKICWEAI-YVTXPRSQSA-N
XLogP6.46
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.98
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane with MolForge

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Related Compounds

fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
CID 143643028
(4S)-7-amino-4-methyl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,13-dione;1-fluoro-4-methylbenzene;propane
CID 143643050
2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine
CID 143643059
(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143643133
(4S)-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
CID 143642923
12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
CID 143642952
(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143642866
(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277961
(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane
CID 143642940
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluorophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3-fluorophenyl)methyl]-4,9-di(propan-2-yl)-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 157362016

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?
The IUPAC name of 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane (CID 143643089) is 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane.
What is the SMILES notation for 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?
The canonical SMILES for 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane is CCC.CCC=C1CN[C@@H](C)COc2ccccc2CCCNC(=O)C(CN2CCCCC2)NC(=O)CN1.CCCc1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?
The InChIKey is IYVDMGDKICWEAI-YVTXPRSQSA-N. The full InChI is InChI=1S/C27H43N5O3.C10H13F.C3H8/c1-3-10-23-17-29-21(2)20-35-25-13-6-5-11-22(25)12-9-14-28-27(34)24(31-26(33)18-30-23)19-32-15-7-4-8-16-32;1-3-4-9-6-5-8(2)7-10(9)11;1-3-2/h5-6,10-11,13,21,24,29-30H,3-4,7-9,12,14-20H2,1-2H3,(H,28,34)(H,31,33);5-7H,3-4H2,1-2H3;3H2,1-2H3/t21-,24?;;/m0../s1.
What are the key properties of 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?
2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane has a molecular weight of 681.98 g/mol, XLogP of 6.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane is sourced from PubChem (CID 143643089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).