(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C31H34FN3O2 — CID 135132200

IUPAC(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESCCC[C@@]12CCC3(C[C@H]1CCc1c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc12)OCCO3
InChIInChI=1S/C31H34FN3O2/c1-2-12-30-13-14-31(36-16-17-37-31)19-22(30)9-10-24-27(23-5-3-4-6-25(23)32)34-29(35-28(24)30)21-11-15-33-26(18-21)20-7-8-20/h3-6,11,15,18,20,22H,2,7-10,12-14,16-17,19H2,1H3/t22-,30-/m1/s1
InChIKeyLUMQSHWVSQYCRX-YKGWIAGDSA-N
MW499.63 g/mol
LogP6.75
Rot. Bonds5

About (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135132200) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135132200
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESCCC[C@@]12CCC3(C[C@H]1CCc1c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc12)OCCO3
InChIInChI=1S/C31H34FN3O2/c1-2-12-30-13-14-31(36-16-17-37-31)19-22(30)9-10-24-27(23-5-3-4-6-25(23)32)34-29(35-28(24)30)21-11-15-33-26(18-21)20-7-8-20/h3-6,11,15,18,20,22H,2,7-10,12-14,16-17,19H2,1H3/t22-,30-/m1/s1
InChIKeyLUMQSHWVSQYCRX-YKGWIAGDSA-N
XLogP6.75
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135132200) is (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is CCC[C@@]12CCC3(C[C@H]1CCc1c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc12)OCCO3.
What is the InChIKey of (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is LUMQSHWVSQYCRX-YKGWIAGDSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-2-12-30-13-14-31(36-16-17-37-31)19-22(30)9-10-24-27(23-5-3-4-6-25(23)32)34-29(35-28(24)30)21-11-15-33-26(18-21)20-7-8-20/h3-6,11,15,18,20,22H,2,7-10,12-14,16-17,19H2,1H3/t22-,30-/m1/s1.
What are the key properties of (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 499.63 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-10'a-propylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135132200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).