(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid

C30H24Cl2FN5O4 — CID 138707787

IUPAC(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid
SMILESO=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H24Cl2FN5O4/c31-16-6-7-20-22(9-16)35-29(41)30(20)24(17-2-1-3-21(32)25(17)33)19-12-38-27(42-13-23(19)37(30)11-14-4-5-14)18-8-15(28(39)40)10-34-26(18)36-38/h1-3,6-10,14,19,23-24H,4-5,11-13H2,(H,35,41)(H,39,40)/t19-,23+,24+,30-/m1/s1
InChIKeyDNVHDXGQLCQTMI-LLUDFKRASA-N
MW608.46 g/mol
LogP5.31
Rot. Bonds4

About (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid

(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid (PubChem CID 138707787) has the molecular formula C30H24Cl2FN5O4 and a molecular weight of 608.46 g/mol. Its IUPAC name is (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid.

Molecular Properties

Compound Name(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid
PubChem CID138707787
Molecular FormulaC30H24Cl2FN5O4
Molecular Weight608.46 g/mol
Exact Mass607.12
IUPAC Name(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid
SMILESO=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C30H24Cl2FN5O4/c31-16-6-7-20-22(9-16)35-29(41)30(20)24(17-2-1-3-21(32)25(17)33)19-12-38-27(42-13-23(19)37(30)11-14-4-5-14)18-8-15(28(39)40)10-34-26(18)36-38/h1-3,6-10,14,19,23-24H,4-5,11-13H2,(H,35,41)(H,39,40)/t19-,23+,24+,30-/m1/s1
InChIKeyDNVHDXGQLCQTMI-LLUDFKRASA-N
XLogP5.31
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid?
The IUPAC name of (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid (CID 138707787) is (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid.
What is the SMILES notation for (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid?
The canonical SMILES for (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid is O=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid?
The InChIKey is DNVHDXGQLCQTMI-LLUDFKRASA-N. The full InChI is InChI=1S/C30H24Cl2FN5O4/c31-16-6-7-20-22(9-16)35-29(41)30(20)24(17-2-1-3-21(32)25(17)33)19-12-38-27(42-13-23(19)37(30)11-14-4-5-14)18-8-15(28(39)40)10-34-26(18)36-38/h1-3,6-10,14,19,23-24H,4-5,11-13H2,(H,35,41)(H,39,40)/t19-,23+,24+,30-/m1/s1.
What are the key properties of (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid?
(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid has a molecular weight of 608.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 138707787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).