[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

C29H31FN2O6 — CID 76827986

IUPAC[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC1COC(C)(C)O1
InChIInChI=1S/C29H31FN2O6/c1-28(2)36-18-21(37-28)17-35-23-9-6-19(15-25(23)34-3)27(33)31-13-10-29(11-14-31)26-5-4-12-32(26)22-8-7-20(30)16-24(22)38-29/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3
InChIKeyQXOMGYGMELBCAP-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.68
Rot. Bonds5

About [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (PubChem CID 76827986) has the molecular formula C29H31FN2O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
PubChem CID76827986
Molecular FormulaC29H31FN2O6
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC1COC(C)(C)O1
InChIInChI=1S/C29H31FN2O6/c1-28(2)36-18-21(37-28)17-35-23-9-6-19(15-25(23)34-3)27(33)31-13-10-29(11-14-31)26-5-4-12-32(26)22-8-7-20(30)16-24(22)38-29/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3
InChIKeyQXOMGYGMELBCAP-UHFFFAOYSA-N
XLogP4.68
TPSA71.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone with MolForge

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Related Compounds

N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3236983
[4-(2,2-Difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 60199269
N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 26354641
1,3-benzodioxol-5-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340800
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172448012
1-(2H-1,3-Benzodioxole-5-carbonyl)-5'-ethyl-7'-methyl-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxaline]
CID 53003087
(1S,11S)-12-(1,3-benzodioxol-5-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410274
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809507
Benzo[1,3]dioxol-5-yl-(4-methyl-6-pyridin-3-yl-[1,5,2]dioxazinan-2-yl)-methanone
CID 3991853
16-Methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one
CID 146673478
N-{[7-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 45166862
N-(3-(quinolin-8-yloxy)propyl)benzo[d][1,3]dioxole-5-carboxamide
CID 45505637

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The IUPAC name of [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (CID 76827986) is [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.
What is the SMILES notation for [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The canonical SMILES for [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC1COC(C)(C)O1.
What is the InChIKey of [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The InChIKey is QXOMGYGMELBCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O6/c1-28(2)36-18-21(37-28)17-35-23-9-6-19(15-25(23)34-3)27(33)31-13-10-29(11-14-31)26-5-4-12-32(26)22-8-7-20(30)16-24(22)38-29/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3.
What are the key properties of [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone has a molecular weight of 522.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is sourced from PubChem (CID 76827986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).