4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one

C29H31FN6O2 — CID 162765913

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(=O)[nH]c4ccccc34)c(F)c2n1
InChIInChI=1S/C29H31FN6O2/c1-35-12-4-5-19(35)16-38-29-33-27-22(28(34-29)36-14-17-8-9-18(15-36)31-17)11-10-21(26(27)30)23-13-25(37)32-24-7-3-2-6-20(23)24/h2-3,6-7,10-11,13,17-19,31H,4-5,8-9,12,14-16H2,1H3,(H,32,37)/t17?,18?,19-/m0/s1
InChIKeyXDPLEYOEVZSPPH-ACBHZAAOSA-N
MW514.61 g/mol
LogP3.69
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one (PubChem CID 162765913) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one
PubChem CID162765913
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(=O)[nH]c4ccccc34)c(F)c2n1
InChIInChI=1S/C29H31FN6O2/c1-35-12-4-5-19(35)16-38-29-33-27-22(28(34-29)36-14-17-8-9-18(15-36)31-17)11-10-21(26(27)30)23-13-25(37)32-24-7-3-2-6-20(23)24/h2-3,6-7,10-11,13,17-19,31H,4-5,8-9,12,14-16H2,1H3,(H,32,37)/t17?,18?,19-/m0/s1
InChIKeyXDPLEYOEVZSPPH-ACBHZAAOSA-N
XLogP3.69
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one with MolForge

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Related Compounds

US11236068, Example 81a
CID 146624868
4-fluoro-N-{4-[({2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylquinazolin-4-yl}amino)methyl]phenyl}benzamide
CID 68946874
4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371032
US20240217982, Example 11-4
CID 165123678
US20240217982, Example 12-2
CID 170561502
US20240217982, Example 12-4
CID 170561509
US20240217982, Example 12-1
CID 170561517
4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 171594745
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 171990949
US20240216357, Example 12
CID 172055969
4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[[(8R)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 172991640
4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
CID 162371031

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one (CID 162765913) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(=O)[nH]c4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one?
The InChIKey is XDPLEYOEVZSPPH-ACBHZAAOSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-35-12-4-5-19(35)16-38-29-33-27-22(28(34-29)36-14-17-8-9-18(15-36)31-17)11-10-21(26(27)30)23-13-25(37)32-24-7-3-2-6-20(23)24/h2-3,6-7,10-11,13,17-19,31H,4-5,8-9,12,14-16H2,1H3,(H,32,37)/t17?,18?,19-/m0/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one has a molecular weight of 514.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one is sourced from PubChem (CID 162765913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).