(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C26H27ClFN5O2 — CID 176819410

IUPAC(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC(c1ccc(F)cc1Cl)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC
InChIInChI=1S/C26H27ClFN5O2/c1-4-17-12-33-18(13-32(17)21(5-2)19-8-6-15(28)10-20(19)27)14-35-25-24(33)23-22(31(3)26(25)34)9-7-16(11-29)30-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21?/m1/s1
InChIKeyFDMVFTMVVAJAPA-IZKAZRHKSA-N
MW495.99 g/mol
LogP4.41
Rot. Bonds4

About (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819410) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819410
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCCC(c1ccc(F)cc1Cl)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC
InChIInChI=1S/C26H27ClFN5O2/c1-4-17-12-33-18(13-32(17)21(5-2)19-8-6-15(28)10-20(19)27)14-35-25-24(33)23-22(31(3)26(25)34)9-7-16(11-29)30-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21?/m1/s1
InChIKeyFDMVFTMVVAJAPA-IZKAZRHKSA-N
XLogP4.41
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1R)-1-(2,4,6-trifluorophenyl)propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819534
(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819458
(4R,7S)-5-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819671
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819455
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819439
(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819542
(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819528
(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819449
4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 168744495
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466099
8-[(3R)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146530560
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819410) is (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CCC(c1ccc(F)cc1Cl)N1C[C@H]2COc3c(c4nc(C#N)ccc4n(C)c3=O)N2C[C@H]1CC.
What is the InChIKey of (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is FDMVFTMVVAJAPA-IZKAZRHKSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-4-17-12-33-18(13-32(17)21(5-2)19-8-6-15(28)10-20(19)27)14-35-25-24(33)23-22(31(3)26(25)34)9-7-16(11-29)30-23/h6-10,17-18,21H,4-5,12-14H2,1-3H3/t17-,18+,21?/m1/s1.
What are the key properties of (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 495.99 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).