8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C24H26ClFN2O5 — CID 140534783

IUPAC8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESC[C@H](COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C24H26ClFN2O5/c1-15(12-31-13-16-2-4-17(26)5-3-16)28-23-18-10-11-27-14-24(19(18)6-7-20(23)25)32-21(29)8-9-22(30)33-24/h2-7,15,27-28H,8-14H2,1H3/t15-/m1/s1
InChIKeyKJHKUYSUHZJBKI-OAHLLOKOSA-N
MW476.93 g/mol
LogP3.67
Rot. Bonds6

About 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534783) has the molecular formula C24H26ClFN2O5 and a molecular weight of 476.93 g/mol. Its IUPAC name is 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534783
Molecular FormulaC24H26ClFN2O5
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESC[C@H](COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C24H26ClFN2O5/c1-15(12-31-13-16-2-4-17(26)5-3-16)28-23-18-10-11-27-14-24(19(18)6-7-20(23)25)32-21(29)8-9-22(30)33-24/h2-7,15,27-28H,8-14H2,1H3/t15-/m1/s1
InChIKeyKJHKUYSUHZJBKI-OAHLLOKOSA-N
XLogP3.67
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534783) is 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is C[C@H](COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1.
What is the InChIKey of 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is KJHKUYSUHZJBKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26ClFN2O5/c1-15(12-31-13-16-2-4-17(26)5-3-16)28-23-18-10-11-27-14-24(19(18)6-7-20(23)25)32-21(29)8-9-22(30)33-24/h2-7,15,27-28H,8-14H2,1H3/t15-/m1/s1.
What are the key properties of 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 476.93 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).