2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide

C38H42FN9O3 — CID 70647155

IUPAC2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)c3ccc(F)cc3)(c3nn[nH]n3)C2C=C1
InChIInChI=1S/C38H42FN9O3/c1-3-41-35(50)25-9-13-30-23(15-25)5-6-24-16-26(36(51)42-4-2)10-14-31(24)38(30,37-44-46-47-45-37)19-32(22-7-11-28(39)12-8-22)43-21-34(49)48-29(20-40)17-27-18-33(27)48/h7-16,23,27,29-30,32-33,43H,3-6,17-19,21H2,1-2H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t23?,27-,29?,30?,32+,33+,38?/m1/s1
InChIKeyRVSNRENLRWMGSH-FWBMNRPOSA-N
MW691.81 g/mol
LogP3.42
Rot. Bonds11

About 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (PubChem CID 70647155) has the molecular formula C38H42FN9O3 and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
PubChem CID70647155
Molecular FormulaC38H42FN9O3
Molecular Weight691.81 g/mol
Exact Mass691.34
IUPAC Name2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide
SMILESCCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)c3ccc(F)cc3)(c3nn[nH]n3)C2C=C1
InChIInChI=1S/C38H42FN9O3/c1-3-41-35(50)25-9-13-30-23(15-25)5-6-24-16-26(36(51)42-4-2)10-14-31(24)38(30,37-44-46-47-45-37)19-32(22-7-11-28(39)12-8-22)43-21-34(49)48-29(20-40)17-27-18-33(27)48/h7-16,23,27,29-30,32-33,43H,3-6,17-19,21H2,1-2H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t23?,27-,29?,30?,32+,33+,38?/m1/s1
InChIKeyRVSNRENLRWMGSH-FWBMNRPOSA-N
XLogP3.42
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.81
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide (CID 70647155) is 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide is CCNC(=O)C1=CC2CCc3cc(C(=O)NCC)ccc3C(C[C@H](NCC(=O)N3C(C#N)C[C@@H]4C[C@@H]43)c3ccc(F)cc3)(c3nn[nH]n3)C2C=C1.
What is the InChIKey of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
The InChIKey is RVSNRENLRWMGSH-FWBMNRPOSA-N. The full InChI is InChI=1S/C38H42FN9O3/c1-3-41-35(50)25-9-13-30-23(15-25)5-6-24-16-26(36(51)42-4-2)10-14-31(24)38(30,37-44-46-47-45-37)19-32(22-7-11-28(39)12-8-22)43-21-34(49)48-29(20-40)17-27-18-33(27)48/h7-16,23,27,29-30,32-33,43H,3-6,17-19,21H2,1-2H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t23?,27-,29?,30?,32+,33+,38?/m1/s1.
What are the key properties of 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide has a molecular weight of 691.81 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),4,6,12,14-pentaene-6,13-dicarboxamide is sourced from PubChem (CID 70647155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).