[4-[[(4S)-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 hydrogen

C29H33FN2O6 — CID 159405056

IUPAC[4-[[(4S)-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 hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@H]1COC(C)(C)O1.[H][H]
InChIInChI=1S/C29H31FN2O6.H2/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;1H/t21-;/m0./s1
InChIKeyLNVQMGVLTCGIIJ-BOXHHOBZSA-N
MW524.59 g/mol
LogP4.93
Rot. Bonds5

About [4-[[(4S)-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 hydrogen

[4-[[(4S)-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 hydrogen (PubChem CID 159405056) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is [4-[[(4S)-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 hydrogen.

Molecular Properties

Compound Name[4-[[(4S)-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 hydrogen
PubChem CID159405056
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name[4-[[(4S)-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 hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@H]1COC(C)(C)O1.[H][H]
InChIInChI=1S/C29H31FN2O6.H2/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;1H/t21-;/m0./s1
InChIKeyLNVQMGVLTCGIIJ-BOXHHOBZSA-N
XLogP4.93
TPSA71.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[(4S)-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 hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(4S)-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 hydrogen?
The IUPAC name of [4-[[(4S)-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 hydrogen (CID 159405056) is [4-[[(4S)-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 hydrogen.
What is the SMILES notation for [4-[[(4S)-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 hydrogen?
The canonical SMILES for [4-[[(4S)-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 hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OC[C@H]1COC(C)(C)O1.[H][H].
What is the InChIKey of [4-[[(4S)-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 hydrogen?
The InChIKey is LNVQMGVLTCGIIJ-BOXHHOBZSA-N. The full InChI is InChI=1S/C29H31FN2O6.H2/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;1H/t21-;/m0./s1.
What are the key properties of [4-[[(4S)-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 hydrogen?
[4-[[(4S)-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 hydrogen has a molecular weight of 524.59 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S)-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 hydrogen is sourced from PubChem (CID 159405056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).