3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]

C45H34N2O — CID 147503953

IUPAC3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]
SMILESCc1ccc(N2C3=C(Oc4ccccc42)C2c4ccccc4C4(c5ccccc5N5c6c(cccc64)C4=CC=CC(C)C45)C2C=C3)cc1
InChIInChI=1S/C45H34N2O/c1-27-21-23-29(24-22-27)46-38-19-7-8-20-40(38)48-44-39(46)26-25-35-41(44)32-12-3-4-15-33(32)45(35)34-16-5-6-18-37(34)47-42-28(2)11-9-13-30(42)31-14-10-17-36(45)43(31)47/h3-26,28,35,41-42H,1-2H3
InChIKeyFHYTYWXHVBRNJR-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.48
Rot. Bonds1

About 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]

3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] (PubChem CID 147503953) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine].

Molecular Properties

Compound Name3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]
PubChem CID147503953
Molecular FormulaC45H34N2O
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC Name3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]
SMILESCc1ccc(N2C3=C(Oc4ccccc42)C2c4ccccc4C4(c5ccccc5N5c6c(cccc64)C4=CC=CC(C)C45)C2C=C3)cc1
InChIInChI=1S/C45H34N2O/c1-27-21-23-29(24-22-27)46-38-19-7-8-20-40(38)48-44-39(46)26-25-35-41(44)32-12-3-4-15-33(32)45(35)34-16-5-6-18-37(34)47-42-28(2)11-9-13-30(42)31-14-10-17-36(45)43(31)47/h3-26,28,35,41-42H,1-2H3
InChIKeyFHYTYWXHVBRNJR-UHFFFAOYSA-N
XLogP10.48
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]?
The IUPAC name of 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] (CID 147503953) is 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine].
What is the SMILES notation for 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]?
The canonical SMILES for 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] is Cc1ccc(N2C3=C(Oc4ccccc42)C2c4ccccc4C4(c5ccccc5N5c6c(cccc64)C4=CC=CC(C)C45)C2C=C3)cc1.
What is the InChIKey of 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]?
The InChIKey is FHYTYWXHVBRNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-27-21-23-29(24-22-27)46-38-19-7-8-20-40(38)48-44-39(46)26-25-35-41(44)32-12-3-4-15-33(32)45(35)34-16-5-6-18-37(34)47-42-28(2)11-9-13-30(42)31-14-10-17-36(45)43(31)47/h3-26,28,35,41-42H,1-2H3.
What are the key properties of 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine]?
3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] has a molecular weight of 618.78 g/mol, XLogP of 10.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5'-(4-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaene-13,8'-7a,12b-dihydroindeno[2,1-c]phenoxazine] is sourced from PubChem (CID 147503953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).