methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

C36H38ClFN4O5 — CID 170014752

IUPACmethyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
SMILESCCc1cc(N2CC3(CNC3)C2)cc(Cl)c1C(=O)N1COc2c(cccc2-c2cc(N3C4CCC3COC4)c(C(=O)OC)cc2F)C1
InChIInChI=1S/C36H38ClFN4O5/c1-3-21-9-25(41-18-36(19-41)16-39-17-36)10-29(37)32(21)34(43)40-13-22-5-4-6-26(33(22)47-20-40)27-12-31(28(11-30(27)38)35(44)45-2)42-23-7-8-24(42)15-46-14-23/h4-6,9-12,23-24,39H,3,7-8,13-20H2,1-2H3
InChIKeyCISLUBZYNWRYEL-UHFFFAOYSA-N
MW661.17 g/mol
LogP5.26
Rot. Bonds6

About methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate

methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (PubChem CID 170014752) has the molecular formula C36H38ClFN4O5 and a molecular weight of 661.17 g/mol. Its IUPAC name is methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
PubChem CID170014752
Molecular FormulaC36H38ClFN4O5
Molecular Weight661.17 g/mol
Exact Mass660.25
IUPAC Namemethyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
SMILESCCc1cc(N2CC3(CNC3)C2)cc(Cl)c1C(=O)N1COc2c(cccc2-c2cc(N3C4CCC3COC4)c(C(=O)OC)cc2F)C1
InChIInChI=1S/C36H38ClFN4O5/c1-3-21-9-25(41-18-36(19-41)16-39-17-36)10-29(37)32(21)34(43)40-13-22-5-4-6-26(33(22)47-20-40)27-12-31(28(11-30(27)38)35(44)45-2)42-23-7-8-24(42)15-46-14-23/h4-6,9-12,23-24,39H,3,7-8,13-20H2,1-2H3
InChIKeyCISLUBZYNWRYEL-UHFFFAOYSA-N
XLogP5.26
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[2,6-dichloro-4-(3,3-dimethoxyazetidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975469
4-[3-[2,6-dichloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975714
4-[3-[2,6-dichloro-4-(3-ethoxy-3-methylazetidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975581
4-[3-[2,6-dichloro-4-[3-methoxy-3-(methoxymethyl)azetidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975565
tert-butyl (2R,5S)-4-[3,5-dichloro-4-[8-[2-fluoro-4-methoxycarbonyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 168975690
4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170018850
4-[3-[2,6-dichloro-4-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170017950
4-[3-(2,6-dichloro-4-fluorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975682
methyl 4-[3-[4-[4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazin-1-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
CID 174088554
4-[3-[2,6-dichloro-4-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170017777
4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170014506
4-[3-[2,6-dichloro-4-[3-(difluoromethoxy)azetidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170018169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The IUPAC name of methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate (CID 170014752) is methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate.
What is the SMILES notation for methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The canonical SMILES for methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is CCc1cc(N2CC3(CNC3)C2)cc(Cl)c1C(=O)N1COc2c(cccc2-c2cc(N3C4CCC3COC4)c(C(=O)OC)cc2F)C1.
What is the InChIKey of methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
The InChIKey is CISLUBZYNWRYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O5/c1-3-21-9-25(41-18-36(19-41)16-39-17-36)10-29(37)32(21)34(43)40-13-22-5-4-6-26(33(22)47-20-40)27-12-31(28(11-30(27)38)35(44)45-2)42-23-7-8-24(42)15-46-14-23/h4-6,9-12,23-24,39H,3,7-8,13-20H2,1-2H3.
What are the key properties of methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate?
methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate has a molecular weight of 661.17 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate is sourced from PubChem (CID 170014752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).