1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C30H32F2N4O2 — CID 170925839

IUPAC1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C[C@@H](C(F)F)N(c3nc4c(c(-c5cc(O)cc6ccccc56)n3)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C30H32F2N4O2/c1-4-25(38)35-15-30(16-35)14-24(27(31)32)36(17-30)28-33-23-13-29(2,3)10-9-21(23)26(34-28)22-12-19(37)11-18-7-5-6-8-20(18)22/h4-8,11-12,24,27,37H,1,9-10,13-17H2,2-3H3/t24-/m0/s1
InChIKeyIQGVLGHQWSFWBQ-DEOSSOPVSA-N
MW518.61 g/mol
LogP5.38
Rot. Bonds4

About 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 170925839) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID170925839
Molecular FormulaC30H32F2N4O2
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(C[C@@H](C(F)F)N(c3nc4c(c(-c5cc(O)cc6ccccc56)n3)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C30H32F2N4O2/c1-4-25(38)35-15-30(16-35)14-24(27(31)32)36(17-30)28-33-23-13-29(2,3)10-9-21(23)26(34-28)22-12-19(37)11-18-7-5-6-8-20(18)22/h4-8,11-12,24,27,37H,1,9-10,13-17H2,2-3H3/t24-/m0/s1
InChIKeyIQGVLGHQWSFWBQ-DEOSSOPVSA-N
XLogP5.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 170925839) is 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(C[C@@H](C(F)F)N(c3nc4c(c(-c5cc(O)cc6ccccc56)n3)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is IQGVLGHQWSFWBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-4-25(38)35-15-30(16-35)14-24(27(31)32)36(17-30)28-33-23-13-29(2,3)10-9-21(23)26(34-28)22-12-19(37)11-18-7-5-6-8-20(18)22/h4-8,11-12,24,27,37H,1,9-10,13-17H2,2-3H3/t24-/m0/s1.
What are the key properties of 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 518.61 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(difluoromethyl)-6-[4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170925839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).