N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide

C33H31FN4O5 — CID 167023692

IUPACN-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC2C[C@@]32n2ccnc2)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H31FN4O5/c1-41-26-14-20(4-11-25(26)42-23-9-10-23)31(39)36-17-33(40,21-5-6-21)27-15-24-30(29(37-27)19-2-7-22(34)8-3-19)43-28-16-32(24,28)38-13-12-35-18-38/h2-4,7-8,11-15,18,21,23,28,40H,5-6,9-10,16-17H2,1H3,(H,36,39)/t28?,32-,33?/m1/s1
InChIKeyAASBNYJYKPXESB-ZWHLEPPHSA-N
MW582.63 g/mol
LogP4.57
Rot. Bonds10

About N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 167023692) has the molecular formula C33H31FN4O5 and a molecular weight of 582.63 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID167023692
Molecular FormulaC33H31FN4O5
Molecular Weight582.63 g/mol
Exact Mass582.23
IUPAC NameN-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC2C[C@@]32n2ccnc2)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H31FN4O5/c1-41-26-14-20(4-11-25(26)42-23-9-10-23)31(39)36-17-33(40,21-5-6-21)27-15-24-30(29(37-27)19-2-7-22(34)8-3-19)43-28-16-32(24,28)38-13-12-35-18-38/h2-4,7-8,11-15,18,21,23,28,40H,5-6,9-10,16-17H2,1H3,(H,36,39)/t28?,32-,33?/m1/s1
InChIKeyAASBNYJYKPXESB-ZWHLEPPHSA-N
XLogP4.57
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 167023692) is N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC2C[C@@]32n2ccnc2)C2CC2)ccc1OC1CC1.
What is the InChIKey of N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is AASBNYJYKPXESB-ZWHLEPPHSA-N. The full InChI is InChI=1S/C33H31FN4O5/c1-41-26-14-20(4-11-25(26)42-23-9-10-23)31(39)36-17-33(40,21-5-6-21)27-15-24-30(29(37-27)19-2-7-22(34)8-3-19)43-28-16-32(24,28)38-13-12-35-18-38/h2-4,7-8,11-15,18,21,23,28,40H,5-6,9-10,16-17H2,1H3,(H,36,39)/t28?,32-,33?/m1/s1.
What are the key properties of N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 582.63 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 167023692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).