(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]

C33H34FN3O2 — CID 135131606

IUPAC(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)C(C)(C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H34FN3O2/c1-20-19-24(21-9-6-8-12-26(21)35-20)30-36-28(22-10-5-7-11-25(22)34)23-13-14-27-31(2,3)33(38-17-18-39-33)16-15-32(27,4)29(23)37-30/h5-12,19,27H,13-18H2,1-4H3/t27-,32-/m1/s1
InChIKeyNEGDGRSDLDKONG-WXGMZPBLSA-N
MW523.65 g/mol
LogP7.19
Rot. Bonds2

About (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]

(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] (PubChem CID 135131606) has the molecular formula C33H34FN3O2 and a molecular weight of 523.65 g/mol. Its IUPAC name is (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline].

Molecular Properties

Compound Name(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]
PubChem CID135131606
Molecular FormulaC33H34FN3O2
Molecular Weight523.65 g/mol
Exact Mass523.26
IUPAC Name(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)C(C)(C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H34FN3O2/c1-20-19-24(21-9-6-8-12-26(21)35-20)30-36-28(22-10-5-7-11-25(22)34)23-13-14-27-31(2,3)33(38-17-18-39-33)16-15-32(27,4)29(23)37-30/h5-12,19,27H,13-18H2,1-4H3/t27-,32-/m1/s1
InChIKeyNEGDGRSDLDKONG-WXGMZPBLSA-N
XLogP7.19
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]?
The IUPAC name of (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] (CID 135131606) is (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline].
What is the SMILES notation for (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]?
The canonical SMILES for (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)C(C)(C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]?
The InChIKey is NEGDGRSDLDKONG-WXGMZPBLSA-N. The full InChI is InChI=1S/C33H34FN3O2/c1-20-19-24(21-9-6-8-12-26(21)35-20)30-36-28(22-10-5-7-11-25(22)34)23-13-14-27-31(2,3)33(38-17-18-39-33)16-15-32(27,4)29(23)37-30/h5-12,19,27H,13-18H2,1-4H3/t27-,32-/m1/s1.
What are the key properties of (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]?
(6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] has a molecular weight of 523.65 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,10'aR)-4'-(2-fluorophenyl)-7',7',10'a-trimethyl-2'-(2-methylquinolin-4-yl)spiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline] is sourced from PubChem (CID 135131606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).