SCHEMBL13275718

C38H34Cl2FN3O3 — CID 86672587

IUPAC—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)46)28(25-15-20-42-33(40)29(25)41)31-34(45)47-32(23-11-7-4-8-12-23)30(44(31)37)22-9-5-3-6-10-22/h3-15,20-21,28,30-32H,16-19H2,1-2H3,(H,43,46)/t28-,30+,31+,32-,38-/m0/s1
InChIKeyPCZXMOMYVGXGIN-RFOHGIDVSA-N
MW670.61 g/mol
LogP8.56
Rot. Bonds3

About SCHEMBL13275718

SCHEMBL13275718 (PubChem CID 86672587) has the molecular formula C38H34Cl2FN3O3 and a molecular weight of 670.61 g/mol.

Molecular Properties

Compound NameSCHEMBL13275718
PubChem CID86672587
Molecular FormulaC38H34Cl2FN3O3
Molecular Weight670.61 g/mol
Exact Mass669.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)46)28(25-15-20-42-33(40)29(25)41)31-34(45)47-32(23-11-7-4-8-12-23)30(44(31)37)22-9-5-3-6-10-22/h3-15,20-21,28,30-32H,16-19H2,1-2H3,(H,43,46)/t28-,30+,31+,32-,38-/m0/s1
InChIKeyPCZXMOMYVGXGIN-RFOHGIDVSA-N
XLogP8.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S,3'S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 58254088
(3S,3'S,4'R,6'R)-6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 58254169
(3R,3'R,4'S,6'S,8'R,8a'S)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-neopentyl-3',4'-diphenyl 3',4',8',8a'-tetrahydrospiro[indoline-3,7'-pyrrolo[2,1-c][1,4]oxazine]-1',2(6'H)-dione
CID 68749601
(3S,3'S,4'R,6'R,8'S)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 69888076
(3S,3'S,4'R,6'R,8'R,8'aR)-6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 69888172
CID 70871718
CID 70871718
CID 70871963
CID 70871963
(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(3-chloro-2-fluorophenyl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-indole]-1',2''(1''H)-dione
CID 70872025
CID 70907158
CID 70907158
CID 71023229
CID 71023229
6'-chloro-8-(3-chloro-2-fluoro-phenyl)-6-(2,2-dimethylpropyl)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1,2'-dione
CID 76746721
6-chloro-8'-(3-chlorophenyl)-6'-(2,2-dimethylpropyl)-5-fluoro-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 76746784

Frequently Asked Questions

What is the IUPAC name of SCHEMBL13275718?
The IUPAC name of SCHEMBL13275718 (CID 86672587) is not available.
What is the SMILES notation for SCHEMBL13275718?
The canonical SMILES for SCHEMBL13275718 is CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of SCHEMBL13275718?
The InChIKey is PCZXMOMYVGXGIN-RFOHGIDVSA-N. The full InChI is InChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)46)28(25-15-20-42-33(40)29(25)41)31-34(45)47-32(23-11-7-4-8-12-23)30(44(31)37)22-9-5-3-6-10-22/h3-15,20-21,28,30-32H,16-19H2,1-2H3,(H,43,46)/t28-,30+,31+,32-,38-/m0/s1.
What are the key properties of SCHEMBL13275718?
SCHEMBL13275718 has a molecular weight of 670.61 g/mol, XLogP of 8.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13275718 is sourced from PubChem (CID 86672587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).