4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde

C27H30ClN3O4 — CID 87825186

IUPAC4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
SMILESCOc1cc2c(cc1Cl)N(c1ccc(C=O)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C27H30ClN3O4/c1-34-25-15-22-24(16-23(25)28)30(20-9-7-18(17-32)8-10-20)27(33)31(21-11-13-35-14-12-21)29-26(22)19-5-3-2-4-6-19/h7-10,15-17,19,21H,2-6,11-14H2,1H3
InChIKeyYCZODSFWPXYGMZ-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.20
Rot. Bonds5

About 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde

4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde (PubChem CID 87825186) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
PubChem CID87825186
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
SMILESCOc1cc2c(cc1Cl)N(c1ccc(C=O)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C27H30ClN3O4/c1-34-25-15-22-24(16-23(25)28)30(20-9-7-18(17-32)8-10-20)27(33)31(21-11-13-35-14-12-21)29-26(22)19-5-3-2-4-6-19/h7-10,15-17,19,21H,2-6,11-14H2,1H3
InChIKeyYCZODSFWPXYGMZ-UHFFFAOYSA-N
XLogP6.20
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde?
The IUPAC name of 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde (CID 87825186) is 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde?
The canonical SMILES for 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde is COc1cc2c(cc1Cl)N(c1ccc(C=O)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde?
The InChIKey is YCZODSFWPXYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-34-25-15-22-24(16-23(25)28)30(20-9-7-18(17-32)8-10-20)27(33)31(21-11-13-35-14-12-21)29-26(22)19-5-3-2-4-6-19/h7-10,15-17,19,21H,2-6,11-14H2,1H3.
What are the key properties of 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde?
4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde has a molecular weight of 496.01 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde is sourced from PubChem (CID 87825186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).