3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C31H33FN6O4 — CID 162765997

IUPAC3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCCC1COc1nc(N2CC3CCC(C2)N3C(=O)NO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C31H33FN6O4/c1-36-12-4-6-21(36)17-42-30-33-28-25(29(34-30)37-15-19-8-9-20(16-37)38(19)31(40)35-41)11-10-24(27(28)32)26-14-22(39)13-18-5-2-3-7-23(18)26/h2-3,5,7,10-11,13-14,19-21,39,41H,4,6,8-9,12,15-17H2,1H3,(H,35,40)
InChIKeyPEEZVEHQEYHPEZ-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.52
Rot. Bonds5

About 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 162765997) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID162765997
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCCC1COc1nc(N2CC3CCC(C2)N3C(=O)NO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C31H33FN6O4/c1-36-12-4-6-21(36)17-42-30-33-28-25(29(34-30)37-15-19-8-9-20(16-37)38(19)31(40)35-41)11-10-24(27(28)32)26-14-22(39)13-18-5-2-3-7-23(18)26/h2-3,5,7,10-11,13-14,19-21,39,41H,4,6,8-9,12,15-17H2,1H3,(H,35,40)
InChIKeyPEEZVEHQEYHPEZ-UHFFFAOYSA-N
XLogP4.52
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 156117314
US11453683, Example 2
CID 155211114
KRAS inhibitor-21
CID 146389359
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156117600
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 156405097
4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157596
US11453683, Example 160
CID 156124878
US11453683, Example 441
CID 156125293
US11453683, Example 433
CID 156125355
US11453683, Example 434
CID 156125356
US20230339981, Example 24
CID 169315002
US20230339981, Example 52
CID 169315325

Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 162765997) is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CCCC1COc1nc(N2CC3CCC(C2)N3C(=O)NO)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is PEEZVEHQEYHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-36-12-4-6-21(36)17-42-30-33-28-25(29(34-30)37-15-19-8-9-20(16-37)38(19)31(40)35-41)11-10-24(27(28)32)26-14-22(39)13-18-5-2-3-7-23(18)26/h2-3,5,7,10-11,13-14,19-21,39,41H,4,6,8-9,12,15-17H2,1H3,(H,35,40).
What are the key properties of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-N-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 162765997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).