2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine

C38H37N3O2 — CID 174710725

IUPAC2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3ccc(CN4CCOCC4)cc3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C30H31NO.C8H6N2O/c1-2-7-27-24(4-1)12-15-29-28(27)14-13-25-5-3-6-26(30(25)29)20-22-8-10-23(11-9-22)21-31-16-18-32-19-17-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-3,5-11,13-14H,1,4,12,15-21H2;1-5H,(H,10,11)
InChIKeyHBYGMGQVEWUBKM-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.24
Rot. Bonds4

About 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine

2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine (PubChem CID 174710725) has the molecular formula C38H37N3O2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
PubChem CID174710725
Molecular FormulaC38H37N3O2
Molecular Weight567.73 g/mol
Exact Mass567.29
IUPAC Name2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3ccc(CN4CCOCC4)cc3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C30H31NO.C8H6N2O/c1-2-7-27-24(4-1)12-15-29-28(27)14-13-25-5-3-6-26(30(25)29)20-22-8-10-23(11-9-22)21-31-16-18-32-19-17-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-3,5-11,13-14H,1,4,12,15-21H2;1-5H,(H,10,11)
InChIKeyHBYGMGQVEWUBKM-UHFFFAOYSA-N
XLogP7.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The IUPAC name of 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine (CID 174710725) is 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine.
What is the SMILES notation for 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The canonical SMILES for 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine is C1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3ccc(CN4CCOCC4)cc3)c12.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The InChIKey is HBYGMGQVEWUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO.C8H6N2O/c1-2-7-27-24(4-1)12-15-29-28(27)14-13-25-5-3-6-26(30(25)29)20-22-8-10-23(11-9-22)21-31-16-18-32-19-17-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-3,5-11,13-14H,1,4,12,15-21H2;1-5H,(H,10,11).
What are the key properties of 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine has a molecular weight of 567.73 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 174710725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).