3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile

C25H24ClN7O2 — CID 143397408

IUPAC3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile
SMILESCC(Cl)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)c3cccc(C#N)c3)CC2NC1=O
InChIInChI=1S/C25H24ClN7O2/c1-15(26)22-24(34)30-21-14-33(25(35)17-6-4-5-16(11-17)12-27)10-9-32(21)13-20-28-19-8-3-2-7-18(19)23(29-20)31-22/h2-8,11,15,21-22H,9-10,13-14H2,1H3,(H,30,34)(H,28,29,31)/t15?,21?,22-/m0/s1
InChIKeySNLXCROAJLANCU-KGSCVUAUSA-N
MW489.97 g/mol
LogP2.32
Rot. Bonds2

About 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile

3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile (PubChem CID 143397408) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile
PubChem CID143397408
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile
SMILESCC(Cl)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)c3cccc(C#N)c3)CC2NC1=O
InChIInChI=1S/C25H24ClN7O2/c1-15(26)22-24(34)30-21-14-33(25(35)17-6-4-5-16(11-17)12-27)10-9-32(21)13-20-28-19-8-3-2-7-18(19)23(29-20)31-22/h2-8,11,15,21-22H,9-10,13-14H2,1H3,(H,30,34)(H,28,29,31)/t15?,21?,22-/m0/s1
InChIKeySNLXCROAJLANCU-KGSCVUAUSA-N
XLogP2.32
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile with MolForge

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Related Compounds

(11S)-6-(1-acetylpiperidin-4-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397591
6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 78040276
N-[4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene-6-carbonyl]phenyl]acetamide
CID 143397853
(12S)-6-(2-methylsulfanylbenzoyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397611
(11S)-6-(9H-fluoren-2-ylmethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397233
(12S)-6-(2-phenylsulfanylacetyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397691
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
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2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile?
The IUPAC name of 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile (CID 143397408) is 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile?
The canonical SMILES for 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile is CC(Cl)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C(=O)c3cccc(C#N)c3)CC2NC1=O.
What is the InChIKey of 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile?
The InChIKey is SNLXCROAJLANCU-KGSCVUAUSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-15(26)22-24(34)30-21-14-33(25(35)17-6-4-5-16(11-17)12-27)10-9-32(21)13-20-28-19-8-3-2-7-18(19)23(29-20)31-22/h2-8,11,15,21-22H,9-10,13-14H2,1H3,(H,30,34)(H,28,29,31)/t15?,21?,22-/m0/s1.
What are the key properties of 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile?
3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile has a molecular weight of 489.97 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11R)-11-(1-chloroethyl)-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaene-6-carbonyl]benzonitrile is sourced from PubChem (CID 143397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).