4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one

C20H17ClN6O2 — CID 146461283

IUPAC4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(-c3cc4ncnc5c4c(c3Cl)OC[C@@H]3CNCCN53)c2[nH]1
InChIInChI=1S/C20H17ClN6O2/c21-16-12(11-2-1-3-13-17(11)26-20(28)25-13)6-14-15-18(16)29-8-10-7-22-4-5-27(10)19(15)24-9-23-14/h1-3,6,9-10,22H,4-5,7-8H2,(H2,25,26,28)/t10-/m0/s1
InChIKeyXUKXKUWZGKZIIV-JTQLQIEISA-N
MW408.85 g/mol
LogP2.29
Rot. Bonds1

About 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one

4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 146461283) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID146461283
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(-c3cc4ncnc5c4c(c3Cl)OC[C@@H]3CNCCN53)c2[nH]1
InChIInChI=1S/C20H17ClN6O2/c21-16-12(11-2-1-3-13-17(11)26-20(28)25-13)6-14-15-18(16)29-8-10-7-22-4-5-27(10)19(15)24-9-23-14/h1-3,6,9-10,22H,4-5,7-8H2,(H2,25,26,28)/t10-/m0/s1
InChIKeyXUKXKUWZGKZIIV-JTQLQIEISA-N
XLogP2.29
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one (CID 146461283) is 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cccc(-c3cc4ncnc5c4c(c3Cl)OC[C@@H]3CNCCN53)c2[nH]1.
What is the InChIKey of 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XUKXKUWZGKZIIV-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-16-12(11-2-1-3-13-17(11)26-20(28)25-13)6-14-15-18(16)29-8-10-7-22-4-5-27(10)19(15)24-9-23-14/h1-3,6,9-10,22H,4-5,7-8H2,(H2,25,26,28)/t10-/m0/s1.
What are the key properties of 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one?
4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 408.85 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 146461283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).