(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one

C28H25N3O2 — CID 123508290

IUPAC(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(c3=O)/C=C\c3[nH]ncc3CC4)cc2)CCC1
InChIInChI=1S/C28H25N3O2/c29-28(15-4-16-28)21-10-7-18(8-11-21)25-26(32)22-12-13-23-20(17-30-31-23)9-14-24(22)33-27(25)19-5-2-1-3-6-19/h1-3,5-8,10-13,17H,4,9,14-16,29H2,(H,30,31)/b13-12-
InChIKeyWXPWUPPLDAAWEE-SEYXRHQNSA-N
MW435.53 g/mol
LogP5.30
Rot. Bonds3

About (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one

(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one (PubChem CID 123508290) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one.

Molecular Properties

Compound Name(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one
PubChem CID123508290
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(c3=O)/C=C\c3[nH]ncc3CC4)cc2)CCC1
InChIInChI=1S/C28H25N3O2/c29-28(15-4-16-28)21-10-7-18(8-11-21)25-26(32)22-12-13-23-20(17-30-31-23)9-14-24(22)33-27(25)19-5-2-1-3-6-19/h1-3,5-8,10-13,17H,4,9,14-16,29H2,(H,30,31)/b13-12-
InChIKeyWXPWUPPLDAAWEE-SEYXRHQNSA-N
XLogP5.30
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one with MolForge

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Related Compounds

7-[4-(1-aminocyclobutyl)phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
CID 51030518
3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride
CID 67067845
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride
CID 131740571
3-[4-(1-aminocyclobutyl)phenyl]-8-methyl-2-phenylpyrano[2,3-c]pyridin-4-one
CID 67067831
1-[4-(3-phenylfuro[2,3-b]pyridin-2-yl)phenyl]cyclobutan-1-amine
CID 52933258
3-[4-(1-aminocyclobutyl)phenyl]-8-(difluoromethoxy)-2-phenylpyrano[2,3-c]pyridin-4-one
CID 51029590
7-[4-(1-aminocyclobutyl)phenyl]-1-methyl-8-phenylpyrano[2,3-e]benzimidazol-6-one
CID 51030517
6-[4-(1-aminocyclobutyl)phenyl]-3-methyl-5-phenyl-1H-furo[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 71073494
2-[4-(1-aminocyclobutyl)phenyl]-5-methyl-3-phenyl-7-(1H-pyrazol-5-yl)furo[3,2-c]pyridin-4-one;2-[4-(1-aminocyclobutyl)phenyl]-5-methyl-3-phenyl-7-pyrimidin-5-ylfuro[3,2-c]pyridin-4-one
CID 161155723
4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one
CID 51030232
7-[4-[1-[3-[4-(1-aminocyclobutyl)phenyl]-6-fluoro-4-oxo-2-phenylchromen-5-yl]cyclobutyl]phenyl]-3-iodo-8-phenyl-2H-pyrano[3,2-g]indazol-6-one
CID 123227052
1-[4-(2,4-dimethoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutan-1-amine
CID 67205742

Frequently Asked Questions

What is the IUPAC name of (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one?
The IUPAC name of (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one (CID 123508290) is (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one.
What is the SMILES notation for (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one?
The canonical SMILES for (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one is NC1(c2ccc(-c3c(-c4ccccc4)oc4c(c3=O)/C=C\c3[nH]ncc3CC4)cc2)CCC1.
What is the InChIKey of (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one?
The InChIKey is WXPWUPPLDAAWEE-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H25N3O2/c29-28(15-4-16-28)21-10-7-18(8-11-21)25-26(32)22-12-13-23-20(17-30-31-23)9-14-24(22)33-27(25)19-5-2-1-3-6-19/h1-3,5-8,10-13,17H,4,9,14-16,29H2,(H,30,31)/b13-12-.
What are the key properties of (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one?
(2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one has a molecular weight of 435.53 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-14-[4-(1-aminocyclobutyl)phenyl]-13-phenyl-12-oxa-5,6-diazatricyclo[9.4.0.04,8]pentadeca-1(11),2,4(8),6,13-pentaen-15-one is sourced from PubChem (CID 123508290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).