16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

About 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (PubChem CID 58744632) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.

Molecular Properties

Compound Name	16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
PubChem CID	58744632
Molecular Formula	C28H27FN6O3
Molecular Weight	514.56 g/mol
Exact Mass	514.21
IUPAC Name	16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILES	Nc1c(F)c(N2CCC(N)C2)c2c3c1c(=O)c(C(=O)N1CCC(N)C1)cn3-c1cc3ccccc3cc1O2
InChI	InChI=1S/C28H27FN6O3/c29-22-23(32)21-24-27(25(22)33-7-5-16(30)11-33)38-20-10-15-4-2-1-3-14(15)9-19(20)35(24)13-18(26(21)36)28(37)34-8-6-17(31)12-34/h1-4,9-10,13,16-17H,5-8,11-12,30-32H2
InChIKey	VFWVBYIRIWKAAU-UHFFFAOYSA-N
XLogP	2.68
TPSA	132.84 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?

The IUPAC name of 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (CID 58744632) is 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.

What is the SMILES notation for 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?

The canonical SMILES for 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is Nc1c(F)c(N2CCC(N)C2)c2c3c1c(=O)c(C(=O)N1CCC(N)C1)cn3-c1cc3ccccc3cc1O2.

What is the InChIKey of 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?

The InChIKey is VFWVBYIRIWKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c29-22-23(32)21-24-27(25(22)33-7-5-16(30)11-33)38-20-10-15-4-2-1-3-14(15)9-19(20)35(24)13-18(26(21)36)28(37)34-8-6-17(31)12-34/h1-4,9-10,13,16-17H,5-8,11-12,30-32H2.

What are the key properties of 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?

16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one has a molecular weight of 514.56 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-19-(3-aminopyrrolidine-1-carbonyl)-14-(3-aminopyrrolidin-1-yl)-15-fluoro-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58744632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).